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a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/SMARTS-Files/smarts-files.spec.ts +++ b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/SMARTS-Files/smarts-files.spec.ts @@ -269,40 +269,38 @@ test.describe('Loading SMARTS files', () => { await takeEditorScreenshot(page); }); - test.fail( - 'Validate that the schema with retrosynthetic, angel arrows and plus could be saved to SMARTS file and loaded back', - async ({ page }) => { - /* + test('Validate that the schema with retrosynthetic, angel arrows and plus could be saved to SMARTS file and loaded back', async ({ + page, + }) => { + /* Test case: #2071 Description: Validate that the schema with retrosynthetic arrow could be saved to SMARTS file and loaded back - We have a bug https://github.com/epam/Indigo/issues/2210 */ - await openFileAndAddToCanvas( - 'KET/schema-with-retrosynthetic-angel-arrows-and-plus.ket', - page, - ); - const expectedFile = await getSmarts(page); - await saveToFile( - 'SMARTS/schema-with-retrosynthetic-angel-arrows-and-plus.smarts', - expectedFile, - ); - const { fileExpected: smartsFileExpected, file: smartsFile } = - await receiveFileComparisonData({ - page, - expectedFileName: - 'tests/test-data/SMARTS/schema-with-retrosynthetic-angel-arrows-and-plus.smarts', - }); - - expect(smartsFile).toEqual(smartsFileExpected); - - await openFileAndAddToCanvasAsNewProject( - 'SMARTS/schema-with-retrosynthetic-angel-arrows-and-plus.smarts', + await openFileAndAddToCanvas( + 'KET/schema-with-retrosynthetic-angel-arrows-and-plus.ket', + page, + ); + const expectedFile = await getSmarts(page); + await saveToFile( + 'SMARTS/schema-with-retrosynthetic-angel-arrows-and-plus.smarts', + expectedFile, + ); + const { fileExpected: smartsFileExpected, file: smartsFile } = + await receiveFileComparisonData({ page, - ); - await takeEditorScreenshot(page); - }, - ); + expectedFileName: + 'tests/test-data/SMARTS/schema-with-retrosynthetic-angel-arrows-and-plus.smarts', + }); + + expect(smartsFile).toEqual(smartsFileExpected); + + await openFileAndAddToCanvasAsNewProject( + 'SMARTS/schema-with-retrosynthetic-angel-arrows-and-plus.smarts', + page, + ); + await takeEditorScreenshot(page); + }); test('Validate that the schema with vertical retrosynthetic arrow could be saved to SMARTS file and loaded back', async ({ page, diff --git a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/SMARTS-Files/smarts-files.spec.ts-snapshots/Loading-SMARTS-files-Validate-that-the-schema--30cb9-could-be-saved-to-SMARTS-file-and-loaded-back-1-chromium-linux.png b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/SMARTS-Files/smarts-files.spec.ts-snapshots/Loading-SMARTS-files-Validate-that-the-schema--30cb9-could-be-saved-to-SMARTS-file-and-loaded-back-1-chromium-linux.png index 8424fbcca0..8deb4fe3e3 100644 Binary files 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a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/SVG_Files/svg-files.spec.ts-snapshots/Saving-in-svg-files-The-ACS-setting-is-applied-click-on-layout-and-it-should-be-save-to-SVG-2-chromium-linux.png and b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/SVG_Files/svg-files.spec.ts-snapshots/Saving-in-svg-files-The-ACS-setting-is-applied-click-on-layout-and-it-should-be-save-to-SVG-2-chromium-linux.png differ diff --git a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/Save-File/save-file.spec.ts b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/Save-File/save-file.spec.ts index ae4039de2c..cdafa65d0b 100644 --- a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/Save-File/save-file.spec.ts +++ b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/Save-File/save-file.spec.ts @@ -151,32 +151,30 @@ test.describe('Save files', () => { expect(smiFile).toEqual(smiFileExpected); }); - test.fail( - 'Save as a .rxn file if reaction consists of two or more reaction arrows', - async ({ page }) => { - /* - * IMPORTANT: Test fails because we have bug https://github.com/epam/Indigo/issues/2483 + test('Save as a .rxn file if reaction consists of two or more reaction arrows', async ({ + page, + }) => { + /* Test case: EPMLSOPKET-4729 Description: Structure reaction consists of two or more reaction arrows saved as .rxn file */ - await openFileAndAddToCanvas('KET/two-arrows-and-plus.ket', page); - const expectedFile = await getRxn(page); - await saveToFile( - 'Rxn-V2000/two-arrows-and-plus-expected.rxn', - expectedFile, - ); - - const METADATA_STRING_INDEX = [2, 7, 25, 32, 54]; - const { fileExpected: rxnFileExpected, file: rxnFile } = - await receiveFileComparisonData({ - page, - metaDataIndexes: METADATA_STRING_INDEX, - expectedFileName: - 'tests/test-data/Rxn-V2000/two-arrows-and-plus-expected.rxn', - }); - expect(rxnFile).toEqual(rxnFileExpected); - }, - ); + await openFileAndAddToCanvas('KET/two-arrows-and-plus.ket', page); + const expectedFile = await getRxn(page); + await saveToFile( + 'Rxn-V2000/two-arrows-and-plus-expected.rxn', + expectedFile, + ); + + const METADATA_STRING_INDEX = [2, 7, 25, 32, 54]; + const { fileExpected: rxnFileExpected, file: rxnFile } = + await receiveFileComparisonData({ + page, + metaDataIndexes: METADATA_STRING_INDEX, + expectedFileName: + 'tests/test-data/Rxn-V2000/two-arrows-and-plus-expected.rxn', + }); + expect(rxnFile).toEqual(rxnFileExpected); + }); test('Automatic selection of MDL Molfile v3000 encoding is work if the number of atoms (or bonds) exceeds 999', async ({ page, diff --git a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/Save-File/save-file.spec.ts-snapshots/Open-Save-Paste-files-Paste-from-clipboard-in--4baa7-ture-with-attachment-point-and-query-features-1-chromium-linux.png b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/Save-File/save-file.spec.ts-snapshots/Open-Save-Paste-files-Paste-from-clipboard-in--4baa7-ture-with-attachment-point-and-query-features-1-chromium-linux.png index b98402d10a..3c79b382ef 100644 Binary files a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/Save-File/save-file.spec.ts-snapshots/Open-Save-Paste-files-Paste-from-clipboard-in--4baa7-ture-with-attachment-point-and-query-features-1-chromium-linux.png and b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/Save-File/save-file.spec.ts-snapshots/Open-Save-Paste-files-Paste-from-clipboard-in--4baa7-ture-with-attachment-point-and-query-features-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/Save-File/save-file.spec.ts-snapshots/Open-Save-Paste-files-Paste-from-clipboard-in--92275-ture-with-attachment-point-and-query-features-1-chromium-linux.png b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/Save-File/save-file.spec.ts-snapshots/Open-Save-Paste-files-Paste-from-clipboard-in--92275-ture-with-attachment-point-and-query-features-1-chromium-linux.png index 783c6292ba..178bf5fa04 100644 Binary files a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/Save-File/save-file.spec.ts-snapshots/Open-Save-Paste-files-Paste-from-clipboard-in--92275-ture-with-attachment-point-and-query-features-1-chromium-linux.png and b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/Save-File/save-file.spec.ts-snapshots/Open-Save-Paste-files-Paste-from-clipboard-in--92275-ture-with-attachment-point-and-query-features-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/Save-File/save-file.spec.ts-snapshots/Open-Save-Paste-files-Paste-the-content-from-mol-string-1-chromium-linux.png b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/Save-File/save-file.spec.ts-snapshots/Open-Save-Paste-files-Paste-the-content-from-mol-string-1-chromium-linux.png index ee3a6afda0..85fa4b912c 100644 Binary files a/ketcher-autotests/tests/File-Management/Open-And-Save-Files/Save-File/save-file.spec.ts-snapshots/Open-Save-Paste-files-Paste-the-content-from-mol-string-1-chromium-linux.png and b/ketcher-autotests/tests/File-Management/Open-And-Save-Files/Save-File/save-file.spec.ts-snapshots/Open-Save-Paste-files-Paste-the-content-from-mol-string-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/File-Management/Smile-Files/smile-files.spec.ts b/ketcher-autotests/tests/File-Management/Smile-Files/smile-files.spec.ts index 7d54bde268..313ab8a52d 100644 --- a/ketcher-autotests/tests/File-Management/Smile-Files/smile-files.spec.ts +++ b/ketcher-autotests/tests/File-Management/Smile-Files/smile-files.spec.ts @@ -731,40 +731,38 @@ test.describe('SMILES files', () => { await takeEditorScreenshot(page); }); - test.fail( - 'Validate that the schema with retrosynthetic, angel arrows and plus could be saved to SMILE file and loaded back', - async ({ page }) => { - /* + test('Validate that the schema with retrosynthetic, angel arrows and plus could be saved to SMILE file and loaded back', async ({ + page, + }) => { + /* Test case: #2071 Description: Validate that the schema with retrosynthetic arrow could be saved to SMILE file and loaded back - We have a bug https://github.com/epam/Indigo/issues/2210 */ - await openFileAndAddToCanvas( - 'KET/schema-with-retrosynthetic-angel-arrows-and-plus.ket', + await openFileAndAddToCanvas( + 'KET/schema-with-retrosynthetic-angel-arrows-and-plus.ket', + page, + ); + const expectedFile = await getSmiles(page); + await saveToFile( + 'SMILES/schema-with-retrosynthetic-angel-arrows-and-plus.smi', + expectedFile, + ); + const { fileExpected: smilesFileExpected, file: smilesFile } = + await receiveFileComparisonData({ page, - ); - const expectedFile = await getSmiles(page); - await saveToFile( - 'SMILES/schema-with-retrosynthetic-angel-arrows-and-plus.smi', - expectedFile, - ); - const { fileExpected: smilesFileExpected, file: smilesFile } = - await receiveFileComparisonData({ - page, - expectedFileName: - 'tests/test-data/SMILES/schema-with-retrosynthetic-angel-arrows-and-plus.smi', - }); + expectedFileName: + 'tests/test-data/SMILES/schema-with-retrosynthetic-angel-arrows-and-plus.smi', + }); - expect(smilesFile).toEqual(smilesFileExpected); + expect(smilesFile).toEqual(smilesFileExpected); - await openFileAndAddToCanvasAsNewProject( - 'SMILES/schema-with-retrosynthetic-angel-arrows-and-plus.smi', - page, - ); - await takeEditorScreenshot(page); - }, - ); + await openFileAndAddToCanvasAsNewProject( + 'SMILES/schema-with-retrosynthetic-angel-arrows-and-plus.smi', + page, + ); + await takeEditorScreenshot(page); + }); test('Validate that the schema with vertical retrosynthetic arrow could be saved to SMILE file and loaded back', async ({ page, diff --git a/ketcher-autotests/tests/File-Management/Smile-Files/smile-files.spec.ts-snapshots/SMILES-files-Open-Daylight-SMILES-file-with-reagent-above-arrow-2-chromium-linux.png b/ketcher-autotests/tests/File-Management/Smile-Files/smile-files.spec.ts-snapshots/SMILES-files-Open-Daylight-SMILES-file-with-reagent-above-arrow-2-chromium-linux.png index b4375fbe91..634207468e 100644 Binary files a/ketcher-autotests/tests/File-Management/Smile-Files/smile-files.spec.ts-snapshots/SMILES-files-Open-Daylight-SMILES-file-with-reagent-above-arrow-2-chromium-linux.png and b/ketcher-autotests/tests/File-Management/Smile-Files/smile-files.spec.ts-snapshots/SMILES-files-Open-Daylight-SMILES-file-with-reagent-above-arrow-2-chromium-linux.png differ diff --git a/ketcher-autotests/tests/File-Management/Smile-Files/smile-files.spec.ts-snapshots/SMILES-files-SmileString-from-mol-file-that-contains-combination-of-different-features-2-chromium-linux.png 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a/ketcher-autotests/tests/Macromolecule-editor/Polymer-Bond-Tool/polymer-bond-tool.spec.ts-snapshots/Verify-that-changes-made-in-the-Edit-Connecti-df104-is-saved-to-a-Sequence-file-and-can-be-loaded-1-chromium-linux.png and b/ketcher-autotests/tests/Macromolecule-editor/Polymer-Bond-Tool/polymer-bond-tool.spec.ts-snapshots/Verify-that-changes-made-in-the-Edit-Connecti-df104-is-saved-to-a-Sequence-file-and-can-be-loaded-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/Macromolecule-editor/Polymer-Bond-Tool/polymer-bond-tool.spec.ts-snapshots/Verify-that-changes-made-in-the-Edit-Connecti-ec91d-re-is-saved-to-a-FASTA-file-and-can-be-loaded-1-chromium-linux.png b/ketcher-autotests/tests/Macromolecule-editor/Polymer-Bond-Tool/polymer-bond-tool.spec.ts-snapshots/Verify-that-changes-made-in-the-Edit-Connecti-ec91d-re-is-saved-to-a-FASTA-file-and-can-be-loaded-1-chromium-linux.png index d04196b77d..a3795bcfb2 100644 Binary files a/ketcher-autotests/tests/Macromolecule-editor/Polymer-Bond-Tool/polymer-bond-tool.spec.ts-snapshots/Verify-that-changes-made-in-the-Edit-Connecti-ec91d-re-is-saved-to-a-FASTA-file-and-can-be-loaded-1-chromium-linux.png and b/ketcher-autotests/tests/Macromolecule-editor/Polymer-Bond-Tool/polymer-bond-tool.spec.ts-snapshots/Verify-that-changes-made-in-the-Edit-Connecti-ec91d-re-is-saved-to-a-FASTA-file-and-can-be-loaded-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts b/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts index ea7b56aab9..0265981fad 100644 --- a/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts +++ b/ketcher-autotests/tests/Macromolecule-editor/RNA-Builder/rna-library.spec.ts @@ -1374,7 +1374,7 @@ test.describe('RNA Library', () => { await page.keyboard.press('Home'); } - test('Check that preview window disappears when a cursor moves off from RNA in library', async () => { + test.skip('Check that preview window disappears when a cursor moves off from RNA in library', async () => { /* *Test case: https://github.com/epam/ketcher/issues/4422 - Case 21 *Description: diff --git a/ketcher-autotests/tests/Macromolecule-editor/Sequence-Mode/sequence-mode-import-export.spec.ts-snapshots/Import-export-sequence-It-is-possible-to-past-8a057-lipboard-A-T-C-G-U-for-RNA-open-structure-1-chromium-linux.png b/ketcher-autotests/tests/Macromolecule-editor/Sequence-Mode/sequence-mode-import-export.spec.ts-snapshots/Import-export-sequence-It-is-possible-to-past-8a057-lipboard-A-T-C-G-U-for-RNA-open-structure-1-chromium-linux.png index 8208665ef9..94db1feb3a 100644 Binary files a/ketcher-autotests/tests/Macromolecule-editor/Sequence-Mode/sequence-mode-import-export.spec.ts-snapshots/Import-export-sequence-It-is-possible-to-past-8a057-lipboard-A-T-C-G-U-for-RNA-open-structure-1-chromium-linux.png and b/ketcher-autotests/tests/Macromolecule-editor/Sequence-Mode/sequence-mode-import-export.spec.ts-snapshots/Import-export-sequence-It-is-possible-to-past-8a057-lipboard-A-T-C-G-U-for-RNA-open-structure-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/Macromolecule-editor/Sequence-Mode/sequence-mode-import-export.spec.ts-snapshots/Import-export-sequence-It-is-possible-to-past-cb0f0-lipboard-A-T-C-G-U-for-DNA-open-structure-1-chromium-linux.png b/ketcher-autotests/tests/Macromolecule-editor/Sequence-Mode/sequence-mode-import-export.spec.ts-snapshots/Import-export-sequence-It-is-possible-to-past-cb0f0-lipboard-A-T-C-G-U-for-DNA-open-structure-1-chromium-linux.png index 8208665ef9..94db1feb3a 100644 Binary files a/ketcher-autotests/tests/Macromolecule-editor/Sequence-Mode/sequence-mode-import-export.spec.ts-snapshots/Import-export-sequence-It-is-possible-to-past-cb0f0-lipboard-A-T-C-G-U-for-DNA-open-structure-1-chromium-linux.png and 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b/ketcher-autotests/tests/Macromolecule-editor/Sequence-Mode/sequence-mode.spec.ts-snapshots/Sequence-Mode-Press-Undo-button-and-verify-that-layout-returns-to-unarranged-state-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/Reaction-tool/Mapping-Unmapping tool/mapping-tool.spec.ts-snapshots/Mapping-Tools-Click-atoms-to-map-atoms-in-a-reaction-1-chromium-linux.png b/ketcher-autotests/tests/Reaction-tool/Mapping-Unmapping tool/mapping-tool.spec.ts-snapshots/Mapping-Tools-Click-atoms-to-map-atoms-in-a-reaction-1-chromium-linux.png index 375ea0936e..fadfe995f1 100644 Binary files a/ketcher-autotests/tests/Reaction-tool/Mapping-Unmapping tool/mapping-tool.spec.ts-snapshots/Mapping-Tools-Click-atoms-to-map-atoms-in-a-reaction-1-chromium-linux.png and b/ketcher-autotests/tests/Reaction-tool/Mapping-Unmapping tool/mapping-tool.spec.ts-snapshots/Mapping-Tools-Click-atoms-to-map-atoms-in-a-reaction-1-chromium-linux.png differ diff --git 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a/ketcher-autotests/tests/Structure-Creating-&-Editing/Actions-With-Structures/Selection-Tool/bond-properties.spec.ts +++ b/ketcher-autotests/tests/Structure-Creating-&-Editing/Actions-With-Structures/Selection-Tool/bond-properties.spec.ts @@ -526,54 +526,52 @@ test.describe('Bond Properties', () => { await takeEditorScreenshot(page); }); - test.fail( - `Different combinations - 2/3 open the saved .mol file`, - async ({ page }) => { - /* - * IMPORTANT: Test fails because we have bug https://github.com/epam/Indigo/issues/2495 - * Test case: EPMLSOPKET-1465 - * Description: User is able to change the bond properties at a time. - * All selected properties are assigned to the selected bond. - * *.mol and *.rxn files correctly opened, applied atom property correctly represented. - */ - - await openFileAndAddToCanvas( - 'Molfiles-V2000/mol_1465_to_open-expected.mol', - page, - ); - await doubleClickOnBond(page, BondType.SINGLE, 5); - await selectOption(page, 'Single', 'Single Up'); - await selectOption(page, 'Either', 'Chain'); - await selectOption(page, 'Unmarked', 'No change'); - await pressButton(page, 'Apply'); + test(`Different combinations - 2/3 open the saved .mol file`, async ({ + page, + }) => { + /* + * Test case: EPMLSOPKET-1465 + * Description: User is able to change the bond properties at a time. + * All selected properties are assigned to the selected bond. + * *.mol and *.rxn files correctly opened, applied atom property correctly represented. + */ + + await openFileAndAddToCanvas( + 'Molfiles-V2000/mol_1465_to_open-expected.mol', + page, + ); + await doubleClickOnBond(page, BondType.SINGLE, 5); + await selectOption(page, 'Single', 'Single Up'); + await selectOption(page, 'Either', 'Chain'); + await selectOption(page, 'Unmarked', 'No change'); + await pressButton(page, 'Apply'); - await selectLeftPanelButton(LeftPanelButton.ArrowOpenAngleTool, page); - const { x, y } = await getCoordinatesOfTheMiddleOfTheScreen(page); - await page.mouse.move(x, y + 30); - dragMouseTo(x + 100, y + 100, page); - await selectLeftPanelButton(LeftPanelButton.RectangleSelection, page); + await selectLeftPanelButton(LeftPanelButton.ArrowOpenAngleTool, page); + const { x, y } = await getCoordinatesOfTheMiddleOfTheScreen(page); + await page.mouse.move(x, y + 30); + dragMouseTo(x + 100, y + 100, page); + await selectLeftPanelButton(LeftPanelButton.RectangleSelection, page); - await selectRingButton(RingButton.Benzene, page); - await page.mouse.click(x + 150, y + 150); + await selectRingButton(RingButton.Benzene, page); + await page.mouse.click(x + 150, y + 150); - const expectedFile = await getRxn(page, 'v2000'); - await saveToFile('Rxn-V2000/rxn-1465-to-open-expected.rxn', expectedFile); + const expectedFile = await getRxn(page, 'v2000'); + await saveToFile('Rxn-V2000/rxn-1465-to-open-expected.rxn', expectedFile); - const METADATA_STRING_INDEX = [2, 7, 34]; + const METADATA_STRING_INDEX = [2, 7, 34]; - const { fileExpected: rxnFileExpected, file: rxnFile } = - await receiveFileComparisonData({ - page, - expectedFileName: - 'tests/test-data/Rxn-V2000/rxn-1465-to-open-expected.rxn', - metaDataIndexes: METADATA_STRING_INDEX, - fileFormat: 'v2000', - }); + const { fileExpected: rxnFileExpected, file: rxnFile } = + await receiveFileComparisonData({ + page, + expectedFileName: + 'tests/test-data/Rxn-V2000/rxn-1465-to-open-expected.rxn', + metaDataIndexes: METADATA_STRING_INDEX, + fileFormat: 'v2000', + }); - expect(rxnFile).toEqual(rxnFileExpected); - await takeEditorScreenshot(page); - }, - ); + expect(rxnFile).toEqual(rxnFileExpected); + await takeEditorScreenshot(page); + }); test(`Different combinations - 3/3 open the saved *.rxn and edit it`, async ({ page, diff --git a/ketcher-autotests/tests/Structure-Creating-&-Editing/Actions-With-Structures/Selection-Tool/bond-properties.spec.ts-snapshots/Bond-Properties-Change-Reacting-Center-field-value---1-2-edit-and-save-1-chromium-linux.png 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b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Copy-and-paste-the-Atom-from-reaction-1-chromium-linux.png index 38fbe9f94a..75f02607b9 100644 Binary files a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Copy-and-paste-the-Atom-from-reaction-1-chromium-linux.png and b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Copy-and-paste-the-Atom-from-reaction-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Copy-and-paste-the-Bond-from-reaction-1-chromium-linux.png b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Copy-and-paste-the-Bond-from-reaction-1-chromium-linux.png index 269bddc1fa..e7f5379f75 100644 Binary files a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Copy-and-paste-the-Bond-from-reaction-1-chromium-linux.png and b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Copy-and-paste-the-Bond-from-reaction-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Copy-and-paste-the-reaction-1-chromium-linux.png b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Copy-and-paste-the-reaction-1-chromium-linux.png index 3aa4f222e6..5ee59835a8 100644 Binary files a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Copy-and-paste-the-reaction-1-chromium-linux.png and b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Copy-and-paste-the-reaction-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Copy-and-paste-the-reaction-with-hotkey-1-chromium-linux.png b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Copy-and-paste-the-reaction-with-hotkey-1-chromium-linux.png index 3aa4f222e6..5ee59835a8 100644 Binary files a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Copy-and-paste-the-reaction-with-hotkey-1-chromium-linux.png and b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Copy-and-paste-the-reaction-with-hotkey-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-and-Paste-Mapped-reaction-and-edit-1-chromium-linux.png b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-and-Paste-Mapped-reaction-and-edit-1-chromium-linux.png index 70db352dff..b0fcd1d992 100644 Binary files a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-and-Paste-Mapped-reaction-and-edit-1-chromium-linux.png and b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-and-Paste-Mapped-reaction-and-edit-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-and-Paste-reaction-by-hotkeys-and-edit-1-chromium-linux.png b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-and-Paste-reaction-by-hotkeys-and-edit-1-chromium-linux.png index 79d40e2fed..ea0c79ceec 100644 Binary files a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-and-Paste-reaction-by-hotkeys-and-edit-1-chromium-linux.png and b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-and-Paste-reaction-by-hotkeys-and-edit-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-and-Paste-reaction-with-changed-arrow-and-edit-1-chromium-linux.png b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-and-Paste-reaction-with-changed-arrow-and-edit-1-chromium-linux.png index 6ca02b80b3..ac1fc82cd4 100644 Binary files a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-and-Paste-reaction-with-changed-arrow-and-edit-1-chromium-linux.png and b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-and-Paste-reaction-with-changed-arrow-and-edit-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-and-Paste-reaction-with-multiple-arrows-and-edit-1-chromium-linux.png b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-and-Paste-reaction-with-multiple-arrows-and-edit-1-chromium-linux.png index 9e6610188d..2db25c95e6 100644 Binary files a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-and-Paste-reaction-with-multiple-arrows-and-edit-1-chromium-linux.png and b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-and-Paste-reaction-with-multiple-arrows-and-edit-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-Atom-from-reaction-1-chromium-linux.png b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-Atom-from-reaction-1-chromium-linux.png index 383c424126..59e32e20ba 100644 Binary files a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-Atom-from-reaction-1-chromium-linux.png and b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-Atom-from-reaction-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-Atom-from-reaction-2-chromium-linux.png b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-Atom-from-reaction-2-chromium-linux.png index 3bab91e44d..64db8e7639 100644 Binary files a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-Atom-from-reaction-2-chromium-linux.png and b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-Atom-from-reaction-2-chromium-linux.png differ diff --git a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-Bond-from-reaction-1-chromium-linux.png b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-Bond-from-reaction-1-chromium-linux.png index ddc55e6863..f0d9f6f64b 100644 Binary files a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-Bond-from-reaction-1-chromium-linux.png and b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-Bond-from-reaction-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-Bond-from-reaction-2-chromium-linux.png b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-Bond-from-reaction-2-chromium-linux.png index fe1d30659b..88eb6ab6fa 100644 Binary files a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-Bond-from-reaction-2-chromium-linux.png and b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-Bond-from-reaction-2-chromium-linux.png differ diff --git a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-reaction-2-chromium-linux.png b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-reaction-2-chromium-linux.png index d8c6d530c7..79c0d48223 100644 Binary files a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-reaction-2-chromium-linux.png and b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-reaction-2-chromium-linux.png differ diff --git a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-reaction-with-hotkey-1-chromium-linux.png b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-reaction-with-hotkey-1-chromium-linux.png index 42c2c1a875..2c838b76e8 100644 Binary files a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-reaction-with-hotkey-1-chromium-linux.png and b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-reaction-with-hotkey-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-reaction-with-hotkey-3-chromium-linux.png b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-reaction-with-hotkey-3-chromium-linux.png index 42c2c1a875..2c838b76e8 100644 Binary files a/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-reaction-with-hotkey-3-chromium-linux.png and b/ketcher-autotests/tests/User-Interface/Editing-Tools/Copy-Cut-Paste/copy-cut-paste.spec.ts-snapshots/Copy-Cut-Paste-Actions-Cut-the-reaction-with-hotkey-3-chromium-linux.png differ diff --git a/ketcher-autotests/tests/User-Interface/Floating-windows/floating-windows.spec.ts-snapshots/Floating-windows-Paste-from-clipboard-as-a-new-project-1-chromium-linux.png b/ketcher-autotests/tests/User-Interface/Floating-windows/floating-windows.spec.ts-snapshots/Floating-windows-Paste-from-clipboard-as-a-new-project-1-chromium-linux.png index 0e7c10beba..2d37e54c2d 100644 Binary files a/ketcher-autotests/tests/User-Interface/Floating-windows/floating-windows.spec.ts-snapshots/Floating-windows-Paste-from-clipboard-as-a-new-project-1-chromium-linux.png and b/ketcher-autotests/tests/User-Interface/Floating-windows/floating-windows.spec.ts-snapshots/Floating-windows-Paste-from-clipboard-as-a-new-project-1-chromium-linux.png differ diff --git a/ketcher-autotests/tests/test-data/CDXML/layout-with-catalyst-pt-bond-lengh.cdxml b/ketcher-autotests/tests/test-data/CDXML/layout-with-catalyst-pt-bond-lengh.cdxml index 3c9d68437b..c8837e1b74 100644 --- a/ketcher-autotests/tests/test-data/CDXML/layout-with-catalyst-pt-bond-lengh.cdxml +++ b/ketcher-autotests/tests/test-data/CDXML/layout-with-catalyst-pt-bond-lengh.cdxml @@ -18,34 +18,34 @@ - - + + OH - - - - - - - - + + + + + + + + O - - + + OH - - + + OH - - + + OH @@ -59,46 +59,46 @@ - - + + Chiral - - - + + + O - - - - - + + + + + OH - - - + + + OH - - - + + + N - - + + O - - + + NH 2 @@ -116,40 +116,40 @@ - - + + Chiral - - + + N - - + + N - - + + N - - + + N - - + + N - - + + N @@ -161,11 +161,11 @@ - - - - - + + + + + @@ -173,20 +173,20 @@ - - - - - - - - - - - - - - + + + + + + + + + + + + + + @@ -203,8 +203,8 @@ - - + + diff --git a/ketcher-autotests/tests/test-data/CDXML/layout-with-catalyst-px-margin-size.cdxml b/ketcher-autotests/tests/test-data/CDXML/layout-with-catalyst-px-margin-size.cdxml index ad358571d7..9e8df15308 100644 --- a/ketcher-autotests/tests/test-data/CDXML/layout-with-catalyst-px-margin-size.cdxml +++ b/ketcher-autotests/tests/test-data/CDXML/layout-with-catalyst-px-margin-size.cdxml @@ -18,34 +18,34 @@ - - + + OH - - - - - - - - + + + + + + + + O - - + + OH - - + + OH - - + + OH @@ -59,46 +59,46 @@ - - + + Chiral - - - + + + O - - - - - + + + + + OH - - - + + + OH - - - + + + N - - + + O - - + + NH 2 @@ -116,40 +116,40 @@ - - + + Chiral - - + + N - - + + N - - + + N - - + + N - - + + N - - + + N @@ -161,11 +161,11 @@ - - - - - + + + + + @@ -173,20 +173,20 @@ - - - - - - - - - - - - - - + + + + + + + + + + + + + + @@ -203,8 +203,8 @@ - - + + diff --git a/ketcher-autotests/tests/test-data/CDXML/layout-with-dif-elements-acs-style.cdxml b/ketcher-autotests/tests/test-data/CDXML/layout-with-dif-elements-acs-style.cdxml index 4b01252007..d886bf11d8 100644 --- a/ketcher-autotests/tests/test-data/CDXML/layout-with-dif-elements-acs-style.cdxml +++ b/ketcher-autotests/tests/test-data/CDXML/layout-with-dif-elements-acs-style.cdxml @@ -18,107 +18,107 @@ - - + + OH 2 - - + + OH 2 - - + + NH 3 - - + + NH 3 - - + + H - - + + H - - + + FH - - + + FH - - + + FH - - + + FH - - + + Br - - + + Br - - + + Br - - + + Br - - + + Br - - + + Br @@ -130,22 +130,22 @@ - - - + + + - - - - - - - - - + + + + + + + + + diff --git a/ketcher-autotests/tests/test-data/CML/cml-1947-reaction-expected.cml b/ketcher-autotests/tests/test-data/CML/cml-1947-reaction-expected.cml index a8c1e843cb..c847292d3e 100644 --- a/ketcher-autotests/tests/test-data/CML/cml-1947-reaction-expected.cml +++ b/ketcher-autotests/tests/test-data/CML/cml-1947-reaction-expected.cml @@ -4,12 +4,12 @@ - - - - - - + + + + + + @@ -28,10 +28,10 @@ - - - - + + + + @@ -43,15 +43,15 @@ - - - - - - - - - + + + + + + + + + diff --git a/ketcher-autotests/tests/test-data/CML/layout-with-catalyst-px-bond-lengh.cml b/ketcher-autotests/tests/test-data/CML/layout-with-catalyst-px-bond-lengh.cml index bfb27799f1..e051925004 100644 --- a/ketcher-autotests/tests/test-data/CML/layout-with-catalyst-px-bond-lengh.cml +++ b/ketcher-autotests/tests/test-data/CML/layout-with-catalyst-px-bond-lengh.cml @@ -4,23 +4,23 @@ - - - + + + 1 - + 1 - + 1 - - - - - - + + + + + + @@ -45,24 +45,24 @@ - + 1 - - + + 1 - + 1 - - - - - - - - + + + + + + + + @@ -90,20 +90,20 @@ - - - - - - - - - - - - - - + + + + + + + + + + + + + + @@ -141,12 +141,12 @@ - - - - - - + + + + + + @@ -165,11 +165,11 @@ - - - - - + + + + + diff --git a/ketcher-autotests/tests/test-data/CML/layout-with-dif-elements-acs-style.cml b/ketcher-autotests/tests/test-data/CML/layout-with-dif-elements-acs-style.cml index fcd6810fc4..7a4704ff32 100644 --- a/ketcher-autotests/tests/test-data/CML/layout-with-dif-elements-acs-style.cml +++ b/ketcher-autotests/tests/test-data/CML/layout-with-dif-elements-acs-style.cml @@ -4,32 +4,32 @@ - + - + - + - + - - - - - - + + + + + + @@ -44,29 +44,29 @@ - + - + - + - + - - - + + + @@ -78,12 +78,12 @@ - + - + diff --git a/ketcher-autotests/tests/test-data/CML/layout-with-dif-elements-cm-margin-size.cml b/ketcher-autotests/tests/test-data/CML/layout-with-dif-elements-cm-margin-size.cml index 76d1453c2e..f572c239a3 100644 --- a/ketcher-autotests/tests/test-data/CML/layout-with-dif-elements-cm-margin-size.cml +++ b/ketcher-autotests/tests/test-data/CML/layout-with-dif-elements-cm-margin-size.cml @@ -4,32 +4,32 @@ - + - + - + - + - - - - - - + + + + + + @@ -44,29 +44,29 @@ - + - + - + - + - - - + + + @@ -78,12 +78,12 @@ - + - + diff --git a/ketcher-autotests/tests/test-data/KET/layout-with-catalyst-px-bond-lengh.ket b/ketcher-autotests/tests/test-data/KET/layout-with-catalyst-px-bond-lengh.ket index d56275a772..a6bd796174 100644 --- a/ketcher-autotests/tests/test-data/KET/layout-with-catalyst-px-bond-lengh.ket +++ b/ketcher-autotests/tests/test-data/KET/layout-with-catalyst-px-bond-lengh.ket @@ -22,13 +22,13 @@ "mode": "open-angle", "pos": [ { - "x": 4.736112580615376, - "y": -6.293948557870145, + "x": 4.835507145188535, + "y": -6.305194661535055, "z": 0 }, { - "x": 9.259207925766566, - "y": -6.2939486770794275, + "x": 9.381094316192655, + "y": -6.305194780744335, "z": 0 } ] @@ -37,8 +37,8 @@ { "type": "plus", "location": [ - 16.528696792037415, - -6.2939486770794275, + 16.590547314235412, + -6.305194780744335, 0 ], "prop": {} @@ -53,24 +53,24 @@ { "label": "O", "location": [ - -1.7395602123111873, - -6.0439488704081, + -1.6514109867096753, + -6.055194920229802, 0 ] }, { "label": "C", "location": [ - -0.8735349637578973, - -6.5439488413786036, + -0.7853857581145918, + -6.555194998886708, 0 ] }, { "label": "C", "location": [ - -0.007509685402286692, - -6.043948512780252, + 0.08063950028281175, + -6.0551945626019625, 0 ], "stereoLabel": "abs" @@ -78,8 +78,8 @@ { "label": "C", "location": [ - 0.8585157121626064, - -6.543948602960038, + 0.946664877889495, + -6.555194641258868, 0 ], "stereoLabel": "abs" @@ -87,8 +87,8 @@ { "label": "C", "location": [ - 1.7245413481460652, - -6.043948512780252, + 1.812690493914738, + -6.0551945626019625, 0 ], "stereoLabel": "abs" @@ -96,48 +96,48 @@ { "label": "C", "location": [ - 2.5905667457109587, - -6.543948602960038, + 2.678715633102862, + -6.555194760468148, 0 ] }, { "label": "C", "location": [ - 3.4565916664387206, - -6.043948274361687, + 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"location": [ - 13.781651434560338, - -7.687020068843906, + 13.937274900644239, + -7.698266080799791, 0 ] }, { "label": "O", "location": [ - 13.950781750058184, - -6.077849844620873, + 14.10640521224435, + -6.089095893661303, 0 ] }, { "label": "N", "location": [ - 15.445303758014301, - -7.048403842054899, + 15.600927185758074, + -7.059649868728178, 0 ] } @@ -423,8 +423,8 @@ } ], "stereoFlagPosition": { - "x": 15.445303758014301, - "y": 3.900877285314949, + "x": 15.600927185758074, + "y": 3.91212348068888, "z": 0 } }, @@ -434,48 +434,48 @@ { "label": "N", "location": [ - 6.0156330179549, - -3.312979838367888, + 6.126272802830405, + -3.301734378663595, 0 ] }, { "label": "N", "location": [ - 5.1496076203900065, - -4.812979751279398, + 5.260247425223721, + -4.801734257006473, 0 ] }, { "label": "N", "location": [ - 5.149607143552877, - -3.8129798093383913, + 5.260247425223721, + -3.801734338111221, 0 ] }, { "label": "N", "location": [ - 6.0156330179549, - -5.312979841459184, + 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"location": [ - 8.913187247308816, - -4.131344172644637, + 9.035073645709213, + -4.120098694080519, 0 ] } @@ -612,8 +612,8 @@ } ], "stereoFlagPosition": { - "x": 8.913187247308816, - "y": 2.543558724364254, + "x": 9.035073645709213, + "y": 2.532313259346096, "z": 0 } }, @@ -623,112 +623,112 @@ { "label": "C", "location": [ - 18.77471793238763, - -5.860935799483057, + 18.68656879645978, + -5.872181734313154, 0 ] }, { "label": "C", "location": [ - 17.774717990446625, - -5.860935799483057, + 17.68656887756453, + -5.872181734313154, 0 ] }, { "label": "C", "location": [ - 17.274718019476122, - -6.726961197047951, + 17.186568918116905, + -6.738207111919838, 0 ] }, { "label": "C", "location": [ - 17.774717990446625, - -7.5929867138221265, + 17.68656887756453, + -7.604232608735801, 0 ] }, { "label": "C", "location": [ - 18.77471793238763, - -7.592986594612843, + 18.68656879645978, + -7.60423248952652, 0 ] }, { "label": "C", "location": [ - 19.274717903358138, - -6.726961375861874, + 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a/ketcher-autotests/tests/test-data/KET/layout-with-diagonally-arrow-pt-bond-lengh.ket +++ b/ketcher-autotests/tests/test-data/KET/layout-with-diagonally-arrow-pt-bond-lengh.ket @@ -22,13 +22,13 @@ "mode": "open-angle", "pos": [ { - "x": 22.0282810045535, - "y": -9.121621650618478, + "x": 21.90166106396652, + "y": -9.121621531409188, "z": 0 }, { - "x": 25.308859634979996, - "y": -9.121621531409188, + "x": 25.36929166392256, + "y": -9.12162147180454, "z": 0 } ] @@ -37,7 +37,7 @@ { "type": "plus", "location": [ - 9.468970025829018, + 9.305300081435915, -9.121621531409188, 0 ], @@ -53,16 +53,16 @@ { "label": "N", "location": [ - 6.442392537324492, - -8.200521267768046, + 6.358578346117526, + -8.200521096633578, 0 ] }, { "label": "C", "location": [ - 6.234480568006684, - -9.1786686603847, + 6.1506663650791, + -9.178668544391321, 0 ], "stereoLabel": "abs" @@ -70,104 +70,104 @@ { "label": "C", "location": [ - 5.2834243210470575, - -9.487685366559036, + 5.199610064505594, + 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36.26979588763081, - "y": 8.168956470489503, + "x": 35.97043535722807, + "y": 8.185206890106201, "z": 0 } }, @@ -299,15 +299,15 @@ { "label": "F", "location": [ - 42.845619413538365, - -9.168956470489503, + 42.31126445830481, + -9.185206890106201, 0 ] } ], "stereoFlagPosition": { - "x": 42.845619413538365, - "y": 8.168956470489503, + "x": 42.31126445830481, + "y": 8.185206890106201, "z": 0 } }, @@ -317,48 +317,48 @@ { "label": "Br", "location": [ - 7.520062491732112, - -8.168956654746433, + 7.479429019568322, + -8.185206707293764, 0 ] }, { "label": "Br", "location": [ - 6.654036726620777, - -9.668956378361038, + 6.613404843914374, + -9.68520698151242, 0 ] }, { "label": "Br", "location": [ - 6.654036726620777, - -8.668956562617968, + 6.613404843914374, + -8.685206798699982, 0 ] }, { "label": "Br", "location": [ - 7.520062491732112, - -10.168956286232573, + 7.479429019568322, + -10.185207072918638, 0 ] }, { "label": "Br", "location": [ - 8.38608825684345, - -8.668956681827236, + 8.34545510257125, + -8.685206917909294, 0 ] }, { "label": "Br", "location": [ - 8.38608825684345, - -9.66895625915177, + 8.34545510257125, + -9.685206862303108, 0 ] } @@ -408,8 +408,8 @@ } ], "stereoFlagPosition": { - "x": 8.38608825684345, - "y": 7.168956654746434, + "x": 8.34545510257125, + "y": 7.185206707293764, "z": 0 } }, @@ -419,24 +419,24 @@ { "label": "C", "location": [ - 49.62895098836931, - -8.735943826352369, + 48.81084602980973, + -8.75219408702336, 0 ] }, { "label": "C", "location": [ - 49.12895108049777, - -9.601969114626637, + 48.31084593840351, + -9.618219693189042, 0 ] }, { "label": "C", "location": [ - 50.12895089624085, - -9.60196899541737, + 49.31084612121595, + -9.618219573979731, 0 ] } @@ -465,8 +465,8 @@ } ], "stereoFlagPosition": { - "x": 50.12895089624085, - "y": 7.7359438263523685, + "x": 49.31084612121595, + "y": 7.75219408702336, "z": 0 } } diff --git a/ketcher-autotests/tests/test-data/KET/layout-with-long-molecule-inch-bond-lengh.ket b/ketcher-autotests/tests/test-data/KET/layout-with-long-molecule-inch-bond-lengh.ket index b31c12cb7b..d5312ebbf8 100644 --- a/ketcher-autotests/tests/test-data/KET/layout-with-long-molecule-inch-bond-lengh.ket +++ b/ketcher-autotests/tests/test-data/KET/layout-with-long-molecule-inch-bond-lengh.ket @@ -16,13 +16,13 @@ "mode": "dashed-open-angle", "pos": [ { - "x": 4.151362415425352, - "y": -2.335260014313491, + "x": 4.311392976851341, + "y": -2.3352600274058437, "z": 0 }, { - "x": 5.7513637164730795, - "y": -2.3352598951042043, + "x": 5.311395877418489, + "y": -2.3352600870104907, "z": 0 } ] @@ -31,8 +31,8 @@ { "type": "plus", "location": [ - -0.08156577043220814, - -2.335260014313491, + 0.21843436468165578, + -2.3352600274058437, 0 ], "prop": {} @@ -47,48 +47,48 @@ { "label": "N", "location": [ - -6.788342246467126, - -2.085260496478184, + -6.353389015312273, + -2.0852604943569992, 0 ] }, { "label": "C", "location": [ - -5.9223168170768234, - -2.585260485823095, + -5.487363533220629, + -2.5852605141290423, 0 ] }, { "label": "C", "location": [ - -5.056291387686521, - -2.085260377268897, + -4.621338051128985, + -2.085260375147705, 0 ] }, { "label": "C", "location": [ - -4.190266196714791, - -2.585260366613808, + -3.7553128074559297, + -2.585260275710454, 0 ] }, { "label": "C", "location": [ - -3.3242410057430627, - -2.085260019641036, + -2.889287563782874, + -2.085260017519822, 0 ] }, { "label": "C", "location": [ - -2.4582155763527602, - -2.585260008985947, + -2.0232620816912297, + -2.5852600372918655, 0 ], "stereoLabel": "abs" @@ -96,32 +96,32 @@ { "label": "N", "location": [ - -2.4582155763527602, - -3.5852598684664825, + -2.0232620816912297, + -3.5852600768359517, 0 ] }, { "label": "C", "location": [ - -1.5921901469624569, - -2.085260019641036, + -1.1572365995995861, + -2.085260017519822, 0 ] }, { "label": "O", "location": [ - -1.5921901469624569, - -1.0852601601605003, + -1.1572365995995861, + -1.0852599779757357, 0 ] }, { "label": "O", "location": [ - -0.7261647175721544, - -2.585260128195234, + -0.2912111175079417, + -2.5852600372918655, 0 ] } @@ -193,8 +193,8 @@ } ], "stereoFlagPosition": { - "x": -0.7261647175721544, - "y": 0.08526016016050031, + "x": -0.2912111175079417, + "y": 0.0852599779757357, "z": 0 } }, @@ -204,64 +204,64 @@ { "label": "N", "location": [ - 1.3688736517836695, - -2.8653526000248752, + 1.523888670455042, + -2.8703681380132258, 0 ] }, { "label": "C", "location": [ - 1.3688736517836695, - -1.8653526213350529, + 1.523888670455042, + -1.8703680984691393, 0 ] }, { "label": "C", "location": [ - 2.2348986043368253, - -3.3653525893697864, + 2.3899136757095096, + -3.3703681577852693, 0 ] }, { "label": "N", "location": [ - 2.2348986043368253, - -1.3653526319901417, + 2.3899136757095096, + -1.3703680786970962, 0 ] }, { "label": "O", "location": [ - 0.502848222393367, - -1.365352393571568, + 0.6578631883633976, + -1.3703678402785076, 0 ] }, { "label": "C", "location": [ - 3.100924510564276, - -2.8653526000248752, + 3.255939634638331, + -2.8703681380132258, 0 ] }, { "label": "C", "location": [ - 3.100924510564276, - -1.8653526213350529, + 3.255939634638331, + -1.8703680984691393, 0 ] }, { "label": "O", "location": [ - 3.9669494631174302, - -1.3653529896180028, + 4.121964639892797, + -1.3703684363249788, 0 ] } @@ -325,8 +325,8 @@ } ], "stereoFlagPosition": { - "x": 3.9669494631174302, - "y": 0.3653523935715679, + "x": 4.121964639892797, + "y": 0.37036784027850755, "z": 0 } }, @@ -336,144 +336,144 @@ { "label": "C", "location": [ - 6.801802575008452, - -3.5852599876757694, + 6.3668492196315025, + -3.5852601960452457, 0 ] }, { "label": "C", "location": [ - 6.801802575008452, - -2.58525988977666, + 6.3668492196315025, + -2.5852600372918655, 0 ] }, { "label": "C", "location": [ - 7.667827527561606, - -2.0852597812224616, + 7.232874224885968, + -2.085260017519822, 0 ] }, { "label": "C", "location": [ - 8.533852480114762, - -2.5852597705673728, + 8.098900183814788, + -2.5852600372918655, 0 ] }, { "label": "C", "location": [ - 9.39987838634221, - -2.0852597812224616, + 8.964925189069255, + -2.085259898310528, 0 ] }, { "label": "C", "location": [ - 10.26590238522107, - -2.5852597705673728, + 9.830950194323725, + -2.585259918082571, 0 ] }, { "label": "C", "location": [ - 11.131928291448522, - -2.0852597812224616, + 10.696976153252544, + -2.085259898310528, 0 ] }, { "label": "C", "location": [ - 11.997954197675972, - -2.5852597705673728, + 11.563002112181367, + -2.585259918082571, 0 ] }, { "label": "C", "location": [ - 12.863980103903428, - -2.0852597812224616, + 12.42902616376148, + -2.085259898310528, 0 ] }, { "label": "C", "location": [ - 12.863980103903428, - -1.0852598025326392, + 12.42902616376148, + -1.0852599779757357, 0 ] }, { "label": "O", "location": [ - 5.935776668781001, - -2.0852599004317485, + 5.500824214377035, + -2.085260017519822, 0 ] }, { "label": "O", "location": [ - 13.730006010130873, - -2.5852597705673728, + 13.295052122690299, + -2.585259918082571, 0 ] }, { "label": "O", "location": [ - 11.997954197675972, - -3.585259749257195, + 11.563002112181367, + -3.5852599576266577, 0 ] }, { "label": "O", "location": [ - 7.667827527561606, - -1.0852598025326392, + 7.232874224885968, + -1.0852599779757357, 0 ] }, { "label": "N", "location": [ - 8.533852480114762, - -3.585259749257195, + 8.098900183814788, + -3.5852599576266577, 0 ] }, { "label": "N", "location": [ - 9.39987838634221, - -1.0852598025326392, + 8.964925189069255, + -1.0852599779757357, 0 ] }, { "label": "N", "location": [ - 10.26590238522107, - -3.5852598684664825, + 9.830950194323725, + -3.5852600768359517, 0 ] }, { "label": "N", "location": [ - 11.131928291448522, - -1.0852598025326392, + 10.696976153252544, + -1.0852599779757357, 0 ] } @@ -600,8 +600,8 @@ } ], "stereoFlagPosition": { - "x": 13.730006010130873, - "y": 0.0852598025326392, + "x": 13.295052122690299, + "y": 0.0852599779757357, "z": 0 } } diff --git a/ketcher-autotests/tests/test-data/KET/layout-with-long-molecule-inch-margin-size.ket b/ketcher-autotests/tests/test-data/KET/layout-with-long-molecule-inch-margin-size.ket index cc3c05e9db..d7439f9fb1 100644 --- a/ketcher-autotests/tests/test-data/KET/layout-with-long-molecule-inch-margin-size.ket +++ b/ketcher-autotests/tests/test-data/KET/layout-with-long-molecule-inch-margin-size.ket @@ -16,13 +16,13 @@ "mode": "dashed-open-angle", "pos": [ { - "x": 29.629247172306883, - "y": -8.437499952316285, + "x": 29.811751580048288, + "y": -8.437499904632569, "z": 0 }, { - "x": 31.229249407796345, - "y": -8.437500011920928, + "x": 30.811747822173466, + "y": -8.437499904632569, "z": 0 } ] @@ -31,8 +31,8 @@ { "type": "plus", "location": [ - -2.509856599619958, - -8.437499952316285, + -2.2098528701194837, + -8.437499904632569, 0 ], "prop": {} @@ -47,48 +47,48 @@ { "label": "N", "location": [ - -23.304535071409134, - -8.187500437486056, + -22.903280655014267, + -8.18750036726409, 0 ] }, { "label": "C", "location": [ - -22.43850965242875, - -8.6875004208208, + -22.037255157958942, + -8.687500395675418, 0 ] }, { "label": "C", "location": [ - -21.57248423344836, - -8.18750031827677, + -21.171229660903617, + -8.187500248054793, 0 ] }, { "label": "C", "location": [ - -20.706459052886544, - -8.687500182402228, + -20.305204402266885, + -8.687500157256826, 0 ] }, { "label": "C", "location": [ - -19.840433872324727, - -8.187499960648914, + -19.43917914363015, + -8.187499890426905, 0 ] }, { "label": "C", "location": [ - -18.97440845334434, - -8.687499943983656, + -18.573153646574823, + -8.687499918838233, 0 ], "stereoLabel": "abs" @@ -96,32 +96,32 @@ { "label": "N", "location": [ - -18.97440845334434, - -9.687499910653145, + -18.573153646574823, + -9.68749997566089, 0 ] }, { "label": "C", "location": [ - -18.108383034363953, - -8.187499960648914, + -17.707128149519498, + -8.187499890426905, 0 ] }, { "label": "O", "location": [ - -18.108383034363953, - -7.187499993979425, + -17.707128149519498, + -7.187499833604248, 0 ] }, { "label": "O", "location": [ - -17.242358092220705, - -8.687499943983656, + -16.84110312930136, + -8.687499918838233, 0 ] } @@ -193,8 +193,8 @@ } ], "stereoFlagPosition": { - "x": -17.242358092220705, - "y": 6.187499993979425, + "x": -16.84110312930136, + "y": 6.187499833604248, "z": 0 } }, @@ -204,64 +204,64 @@ { "label": "N", "location": [ - 12.893667285776402, - -9.03500001823199, + 13.059923388174731, + -9.051250039643284, 0 ] }, { "label": "C", "location": [ - 12.893667285776402, - -8.035000051562502, + 13.059923388174731, + -8.051249982820627, 0 ] }, { "label": "C", "location": [ - 13.7596950889425, - -9.535000001566734, + 13.925951269415975, + -9.551250068054612, 0 ] }, { "label": "N", "location": [ - 13.7596950889425, - -7.535000068227758, + 13.925951269415975, + -7.551249954409298, 0 ] }, { "label": "O", "location": [ - 12.027643297307442, - -7.534999829809187, + 12.193899321630951, + -7.551249715990705, 0 ] }, { "label": "C", "location": [ - 14.62571907741146, - -9.03500001823199, + 14.791975335959748, + -9.051250039643284, 0 ] }, { "label": "C", "location": [ - 14.62571907741146, - -8.035000051562502, + 14.791975335959748, + -8.051249982820627, 0 ] }, { "label": "O", "location": [ - 15.491746880577558, - -7.535000425855614, + 15.657999402503513, + -7.551250312037187, 0 ] } @@ -325,8 +325,8 @@ } ], "stereoFlagPosition": { - "x": 15.491746880577558, - "y": 6.534999829809187, + "x": 15.657999402503513, + "y": 6.551249715990705, "z": 0 } }, @@ -336,144 +336,144 @@ { "label": "C", "location": [ - 46.23277368799463, - -9.68750002986243, + 45.831524066262, + -9.687500094870186, 0 ] }, { "label": "C", "location": [ - 46.23277368799463, - -8.687499943983656, + 45.831524066262, + -8.687499918838233, 0 ] }, { "label": "C", "location": [ - 47.09880149116072, - -8.187499960648914, + 46.69755194750325, + -8.187499771217608, 0 ] }, { "label": "C", "location": [ - 47.964829294326826, - -8.687499943983656, + 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a/ketcher-autotests/tests/test-data/KET/sequence-with-unresolved-idt-monomers-expected.ket b/ketcher-autotests/tests/test-data/KET/sequence-with-unresolved-idt-monomers-expected.ket index ede896d2a7..0db5300a33 100644 --- a/ketcher-autotests/tests/test-data/KET/sequence-with-unresolved-idt-monomers-expected.ket +++ b/ketcher-autotests/tests/test-data/KET/sequence-with-unresolved-idt-monomers-expected.ket @@ -528,8 +528,8 @@ "type": "monomer", "id": "71", "position": { - "x": -7.300001, - "y": -7.525000000000001 + "x": -6.1, + "y": -7.575000000000001 }, "alias": "MOE", "templateId": "MOE___2'-O-Methoxyethyl ribose", @@ -829,8 +829,8 @@ "type": "monomer", "id": "72", "position": { - "x": -7.300001, - "y": -9.125000000000002 + "x": -6.1, + "y": -9.075000000000001 }, "alias": "A", "templateId": "A___Adenine", @@ -1036,8 +1036,8 @@ "type": "monomer", "id": "73", "position": { - "x": -5.700001, - "y": -7.525000000000001 + "x": -4.6, + "y": -7.575000000000001 }, "alias": "sP", "templateId": "sP___Phosporothioate", @@ -1148,8 +1148,8 @@ "type": "monomer", "id": "74", "position": { - "x": -4.100001, - "y": -7.525000000000001 + "x": -3.0999999999999996, + "y": -7.575000000000001 }, "alias": "MOE", "templateId": "MOE___2'-O-Methoxyethyl ribose", @@ -1159,8 +1159,8 @@ "type": "monomer", "id": "75", "position": { - "x": -4.100001, - "y": -9.125000000000002 + "x": -3.0999999999999996, + "y": -9.075000000000001 }, "alias": "5meC", "templateId": "5meC___5-methylcytosine", @@ -1344,8 +1344,8 @@ "type": "monomer", "id": "76", "position": { - "x": -2.500001, - "y": -7.525000000000001 + "x": -1.5999999999999996, + "y": -7.575000000000001 }, "alias": "sP", "templateId": "sP___Phosporothioate", @@ -1355,8 +1355,8 @@ "type": "monomer", "id": "77", "position": { - "x": -0.9000009999999996, - "y": -7.525000000000001 + "x": -0.09999999999999964, + "y": -7.575000000000001 }, "alias": "MOE", "templateId": "MOE___2'-O-Methoxyethyl ribose", @@ -1366,8 +1366,8 @@ "type": "monomer", "id": "78", "position": { - "x": -0.9000009999999996, - "y": -9.125000000000002 + "x": -0.09999999999999964, + "y": -9.075000000000001 }, "alias": "G", "templateId": "G___Guanine", @@ -1588,8 +1588,8 @@ "type": "monomer", "id": "79", "position": { - "x": 0.699999, - "y": -7.525000000000001 + "x": 1.4000000000000004, + "y": -7.575000000000001 }, "alias": "sP", "templateId": "sP___Phosporothioate", @@ -1599,8 +1599,8 @@ "type": "monomer", "id": "80", "position": { - "x": 2.2999989999999997, - "y": -7.525000000000001 + "x": 2.9000000000000004, + "y": -7.575000000000001 }, "alias": "MOE", "templateId": "MOE___2'-O-Methoxyethyl ribose", @@ -1610,8 +1610,8 @@ "type": "monomer", "id": "81", "position": { - "x": 2.2999989999999997, - "y": -9.125000000000002 + "x": 2.9000000000000004, + "y": -9.075000000000001 }, "alias": "5meC", "templateId": "5meC___5-methylcytosine", @@ -1621,8 +1621,8 @@ "type": "monomer", "id": "82", "position": { - "x": 3.9000000000000004, - "y": -7.525000000000001 + "x": 4.4, + "y": -7.575000000000001 }, "alias": "sP", "templateId": "sP___Phosporothioate", @@ -1632,8 +1632,8 @@ "type": "monomer", "id": "83", "position": { - "x": 5.499999000000001, - "y": -7.525000000000001 + "x": 5.9, + "y": -7.575000000000001 }, "alias": "MOE", "templateId": "MOE___2'-O-Methoxyethyl ribose", @@ -1643,8 +1643,8 @@ "type": "monomer", "id": "84", "position": { - "x": 5.499999000000001, - "y": -9.125000000000002 + "x": 5.9, + "y": -9.075000000000001 }, "alias": "G", "templateId": "G___Guanine", @@ -1654,8 +1654,8 @@ "type": "monomer", "id": "85", "position": { - "x": 7.1, - "y": -7.525000000000001 + "x": 7.4, + "y": -7.575000000000001 }, "alias": "sP", "templateId": "sP___Phosporothioate", @@ -1665,8 +1665,8 @@ "type": "monomer", "id": "86", "position": { - "x": 8.699999, - "y": -7.525000000000001 + "x": 8.9, + "y": -7.575000000000001 }, "alias": "iMe-dC", "templateId": "unknown_monomer_with_idt_alias_iMe-dC", @@ -1778,8 +1778,8 @@ "type": "monomer", "id": "87", "position": { - "x": 10.299999000000001, - "y": -7.525000000000001 + "x": 10.4, + "y": -7.575000000000001 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose", @@ -2002,8 +2002,8 @@ "type": "monomer", "id": "88", "position": { - "x": 10.299999000000001, - "y": -9.125000000000002 + "x": 10.4, + "y": -9.075000000000001 }, "alias": "G", "templateId": "G___Guanine", @@ -2014,7 +2014,7 @@ "id": "89", "position": { "x": 11.9, - "y": -7.525000000000001 + "y": -7.575000000000001 }, "alias": "sP", "templateId": "sP___Phosporothioate", @@ -2024,8 +2024,8 @@ "type": "monomer", "id": "90", "position": { - "x": 13.500000000000002, - "y": -7.525000000000001 + "x": 13.4, + "y": -7.575000000000001 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose", @@ -2035,8 +2035,8 @@ "type": "monomer", "id": "91", "position": { - "x": 13.500000000000002, - "y": -9.125000000000002 + "x": 13.4, + "y": -9.075000000000001 }, "alias": "A", "templateId": "A___Adenine", @@ -2046,8 +2046,8 @@ "type": "monomer", "id": "92", "position": { - "x": 15.100001, - "y": -7.525000000000001 + "x": 14.9, + "y": -7.575000000000001 }, "alias": "sP", "templateId": "sP___Phosporothioate", @@ -2057,8 +2057,8 @@ "type": "monomer", "id": "93", "position": { - "x": 16.699999, - "y": -7.525000000000001 + "x": 16.4, + "y": -7.575000000000001 }, "alias": "iMe-dC", "templateId": "unknown_monomer_with_idt_alias_iMe-dC", @@ -2068,8 +2068,8 @@ "type": "monomer", "id": "94", "position": { - "x": 18.299999, - "y": -7.525000000000001 + "x": 17.9, + "y": -7.575000000000001 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose", @@ -2079,8 +2079,8 @@ "type": "monomer", "id": "95", "position": { - "x": 18.299999, - "y": -9.125000000000002 + "x": 17.9, + "y": -9.075000000000001 }, "alias": "T", "templateId": "T___Thymine", @@ -2264,8 +2264,8 @@ "type": "monomer", "id": "96", "position": { - "x": 19.9, - "y": -7.525000000000001 + "x": 19.4, + "y": -7.575000000000001 }, "alias": "sP", "templateId": "sP___Phosporothioate", @@ -2275,8 +2275,8 @@ "type": "monomer", "id": "97", "position": { - "x": 21.5, - "y": -7.525000000000001 + "x": 20.9, + "y": -7.575000000000001 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose", @@ -2286,8 +2286,8 @@ "type": "monomer", "id": "98", "position": { - "x": 21.5, - "y": -9.125000000000002 + "x": 20.9, + "y": -9.075000000000001 }, "alias": "A", "templateId": "A___Adenine", @@ -2297,8 +2297,8 @@ "type": "monomer", "id": "99", "position": { - "x": 23.100001, - "y": -7.525000000000001 + "x": 22.4, + "y": -7.575000000000001 }, "alias": "sP", "templateId": "sP___Phosporothioate", @@ -2308,8 +2308,8 @@ "type": "monomer", "id": "100", "position": { - "x": 24.699999, - "y": -7.525000000000001 + "x": 23.9, + "y": -7.575000000000001 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose", @@ -2319,8 +2319,8 @@ "type": "monomer", "id": "101", "position": { - "x": 24.699999, - "y": -9.125000000000002 + "x": 23.9, + "y": -9.075000000000001 }, "alias": "T", "templateId": "T___Thymine", @@ -2330,8 +2330,8 @@ "type": "monomer", "id": "102", "position": { - "x": 26.299996999999998, - "y": -7.525000000000001 + "x": 25.4, + "y": -7.575000000000001 }, "alias": "sP", "templateId": "sP___Phosporothioate", @@ -2341,8 +2341,8 @@ "type": "monomer", "id": "103", "position": { - "x": 27.9, - "y": -7.525000000000001 + "x": 26.9, + "y": -7.575000000000001 }, "alias": "dR", "templateId": "dR___Deoxy-Ribose", @@ -2352,8 +2352,8 @@ "type": "monomer", "id": "104", "position": { - "x": 27.9, - "y": -9.125000000000002 + "x": 26.9, + "y": -9.075000000000001 }, "alias": "A", "templateId": "A___Adenine", @@ -2363,8 +2363,8 @@ "type": "monomer", "id": "105", "position": { - "x": 29.499997999999998, - "y": -7.525000000000001 + "x": 28.4, + "y": -7.575000000000001 }, "alias": "sP", "templateId": "sP___Phosporothioate", @@ -2374,8 +2374,8 @@ "type": "monomer", "id": "106", "position": { - "x": 31.100001, - "y": -7.525000000000001 + "x": 29.9, + "y": -7.575000000000001 }, "alias": "iMe-dC", "templateId": "unknown_monomer_with_idt_alias_iMe-dC", diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/All Atom Query features together-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/All Atom Query features together-expected.mol index a61a970cd4..4bde7be771 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/All Atom Query features together-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/All Atom Query features together-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-03052418062D + -INDIGO-12232415332D 72 72 0 0 0 0 0 0 0 0999 V2000 1.8823 -5.4948 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Aromaticity-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Aromaticity-expected.mol index 906b866809..8c50a277d8 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Aromaticity-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Aromaticity-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-03052418052D + -INDIGO-12232415322D 12 12 0 0 0 0 0 0 0 0999 V2000 13.7238 -7.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Chirality-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Chirality-expected.mol index 8ca5ad1a2d..42ded27b21 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Chirality-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Chirality-expected.mol @@ -1,5 +1,5 @@ null - Ketcher 3 52418 52D 1 1.00000 0.00000 0 + Ketcher 12232415322D 1 1.00000 0.00000 0 12 12 0 0 0 0 0 0 0 0999 V2000 13.0463 -7.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Connectivity-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Connectivity-expected.mol index 72f28a21cb..23c196d0dc 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Connectivity-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Connectivity-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-03052418052D + -INDIGO-12232415322D 60 60 0 0 0 0 0 0 0 0999 V2000 -0.8823 -7.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/H count-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/H count-expected.mol index 942b2a9865..896ae5523e 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/H count-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/H count-expected.mol @@ -1,5 +1,5 @@ null - Ketcher 3 52418 52D 1 1.00000 0.00000 0 + Ketcher 12232415322D 1 1.00000 0.00000 0 60 60 0 0 0 0 0 0 0 0999 V2000 -0.9133 -7.2284 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Implicit H count-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Implicit H count-expected.mol index 7815489151..47af4a347e 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Implicit H count-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Implicit H count-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-03052418052D + -INDIGO-12232415322D 60 60 0 0 0 0 0 0 0 0999 V2000 -0.5487 -7.2751 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Ring bond count-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Ring bond count-expected.mol index 74d50ab091..5a0678efef 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Ring bond count-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Ring bond count-expected.mol @@ -1,5 +1,5 @@ null - Ketcher 3 52418 52D 1 1.00000 0.00000 0 + Ketcher 12232415322D 1 1.00000 0.00000 0 60 60 0 0 0 0 0 0 0 0999 V2000 -1.9161 -7.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Ring membership-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Ring membership-expected.mol index 5ff608f3ee..4cee6b0ef6 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Ring membership-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Ring membership-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-03052418052D + -INDIGO-12232415332D 60 60 0 0 0 0 0 0 0 0999 V2000 -0.6476 -7.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Ring size-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Ring size-expected.mol index 6779021367..af9aa7b9f0 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Ring size-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Ring size-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-03052418052D + -INDIGO-12232415332D 60 60 0 0 0 0 0 0 0 0999 V2000 -0.6260 -7.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Substitution count-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Substitution count-expected.mol index f77aae7e9a..23c10f5cbb 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Substitution count-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Substitution count-expected.mol @@ -1,5 +1,5 @@ null - Ketcher 3 52418 52D 1 1.00000 0.00000 0 + Ketcher 12232415332D 1 1.00000 0.00000 0 66 66 0 0 0 0 0 0 0 0999 V2000 -1.9521 -7.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Unsaturated-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Unsaturated-expected.mol index 6439a5230c..5750659765 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Unsaturated-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/Query-Feature/Unsaturated-expected.mol @@ -1,5 +1,5 @@ null - Ketcher 3 52418 52D 1 1.00000 0.00000 0 + Ketcher 12232415332D 1 1.00000 0.00000 0 6 6 0 0 0 0 0 0 0 0999 V2000 15.3844 -7.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/chain-with-colored-atoms-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/chain-with-colored-atoms-expected.mol index b2cc93597c..614cbabc45 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/chain-with-colored-atoms-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/chain-with-colored-atoms-expected.mol @@ -1,5 +1,5 @@ - Ketcher 10152312152D 1 1.00000 0.00000 0 + Ketcher 12232416382D 1 1.00000 0.00000 0 9 8 0 0 0 0 0 0 0 0999 V2000 11.2359 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/chain-with-group-generics-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/chain-with-group-generics-expected.mol index 55867b8b05..7f69eb4169 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/chain-with-group-generics-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/chain-with-group-generics-expected.mol @@ -1,5 +1,5 @@ - Ketcher 10152312162D 1 1.00000 0.00000 0 + Ketcher 12232416382D 1 1.00000 0.00000 0 9 8 0 0 0 0 0 0 0 0999 V2000 11.2359 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/mol-1848-to-compare-expectedV2000.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/mol-1848-to-compare-expectedV2000.mol index d2dfdd75ca..2ef5d4bbce 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/mol-1848-to-compare-expectedV2000.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/mol-1848-to-compare-expectedV2000.mol @@ -1,5 +1,5 @@ - Ketcher 10152310112D 1 1.00000 0.00000 0 + Ketcher 12232416222D 1 1.00000 0.00000 0 6 6 0 0 0 0 0 0 0 0999 V2000 13.8348 -7.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/mol_1459_to_open-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/mol_1459_to_open-expected.mol index 4674257ff9..487f43c267 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/mol_1459_to_open-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/mol_1459_to_open-expected.mol @@ -1,5 +1,5 @@ - Ketcher 10152311492D 1 1.00000 0.00000 0 + Ketcher 12232416352D 1 1.00000 0.00000 0 6 6 0 0 0 0 0 0 0 0999 V2000 14.7000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/mol_1461_to_open-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/mol_1461_to_open-expected.mol index 275a8138cc..3d68b2311f 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/mol_1461_to_open-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/mol_1461_to_open-expected.mol @@ -1,5 +1,5 @@ - Ketcher 10152311502D 1 1.00000 0.00000 0 + Ketcher 12232416352D 1 1.00000 0.00000 0 6 6 0 0 0 0 0 0 0 0999 V2000 14.7000 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/mol_1465_to_open-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/mol_1465_to_open-expected.mol index 4232eb3091..1b68416d9f 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/mol_1465_to_open-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/mol_1465_to_open-expected.mol @@ -1,5 +1,5 @@ - Ketcher 10152311512D 1 1.00000 0.00000 0 + Ketcher 12232416362D 1 1.00000 0.00000 0 11 10 0 0 1 0 0 0 0 0999 V2000 10.3699 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/nitrogen-atom-under-cursor-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/nitrogen-atom-under-cursor-expected.mol index cbf77bfcc6..6e3e7b2ea2 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/nitrogen-atom-under-cursor-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/nitrogen-atom-under-cursor-expected.mol @@ -1,5 +1,5 @@ - Ketcher 10152310112D 1 1.00000 0.00000 0 + Ketcher 12232416222D 1 1.00000 0.00000 0 0 0 0 0 0 0 0 0 0 0999 V2000 M END diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/ring-with-attachment.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/ring-with-attachment.mol index a3fdef8af0..1d1cbfd4b5 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/ring-with-attachment.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/ring-with-attachment.mol @@ -1,13 +1,13 @@ - -INDIGO-10122316322D + -INDIGO-12232416422D 6 6 0 0 0 0 0 0 0 0999 V2000 - 15.0750 -7.3000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9410 -7.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.9410 -8.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0750 -9.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2090 -8.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2090 -7.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7000 -7.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5660 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8340 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8340 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V2000/structure-list-notlist-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V2000/structure-list-notlist-expected.mol index f31789f97c..9a8078f4a2 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V2000/structure-list-notlist-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V2000/structure-list-notlist-expected.mol @@ -1,5 +1,5 @@ - Ketcher 10152312152D 1 1.00000 0.00000 0 + Ketcher 12232416382D 1 1.00000 0.00000 0 9 8 0 0 0 0 0 0 0 0999 V2000 11.2359 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Molfiles-V3000/chem-connected-to-micro-structure-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V3000/chem-connected-to-micro-structure-expected.mol index fe91c591b5..00942e417f 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V3000/chem-connected-to-micro-structure-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/chem-connected-to-micro-structure-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-10022411482D + -INDIGO-12232417402D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB diff --git a/ketcher-autotests/tests/test-data/Molfiles-V3000/micro-macro-structure-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V3000/micro-macro-structure-expected.mol index 5935e21803..da0657c83c 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V3000/micro-macro-structure-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/micro-macro-structure-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-10022411482D + -INDIGO-12232417402D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB diff --git a/ketcher-autotests/tests/test-data/Molfiles-V3000/one-attachment-point-added-in-micro-mode-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V3000/one-attachment-point-added-in-micro-mode-expected.mol index ab8ea84448..b2509964c3 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V3000/one-attachment-point-added-in-micro-mode-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/one-attachment-point-added-in-micro-mode-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-10022411482D + -INDIGO-12232417402D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB diff --git a/ketcher-autotests/tests/test-data/Molfiles-V3000/structure-where-atoms-exceeds999-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V3000/structure-where-atoms-exceeds999-expected.mol index 5fd7563ec7..01d2854312 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V3000/structure-where-atoms-exceeds999-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/structure-where-atoms-exceeds999-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-03252416592D + -INDIGO-12232416222D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB diff --git a/ketcher-autotests/tests/test-data/Molfiles-V3000/two-peptides-connected-expected.mol b/ketcher-autotests/tests/test-data/Molfiles-V3000/two-peptides-connected-expected.mol index ce41b9fa44..5f6080b869 100644 --- a/ketcher-autotests/tests/test-data/Molfiles-V3000/two-peptides-connected-expected.mol +++ b/ketcher-autotests/tests/test-data/Molfiles-V3000/two-peptides-connected-expected.mol @@ -1,5 +1,5 @@ - -INDIGO-09102418532D + -INDIGO-12232417392D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/All Atom Query features together2-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/All Atom Query features together2-expected.rxn index ae296af6ed..3e3f7c4da7 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/All Atom Query features together2-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/All Atom Query features together2-expected.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 0305241806 + -INDIGO- 1223241533 6 6 2 $MOL - -INDIGO-03052418062D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 1.8822 -2.8524 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 @@ -32,7 +32,7 @@ M MRV SMA 6 [#6;h0X0R0r0a] M END $MOL - -INDIGO-03052418062D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 6.6656 -2.9561 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 @@ -59,7 +59,7 @@ M MRV SMA 6 [#6;h1X1R1r1A] M END $MOL - -INDIGO-03052418062D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 11.6934 -2.9283 0.0000 C 0 0 0 3 0 0 0 0 0 0 0 0 @@ -86,7 +86,7 @@ M MRV SMA 6 [#6;h2X2R2r2A] M END $MOL - -INDIGO-03052418062D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 4.0197 -6.6380 0.0000 C 0 0 0 7 0 0 0 0 0 0 0 0 @@ -113,7 +113,7 @@ M MRV SMA 6 [#6;h6X6R6r6A] M END $MOL - -INDIGO-03052418062D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 9.4698 -6.6630 0.0000 C 0 0 0 8 0 0 0 0 0 0 0 0 @@ -140,7 +140,7 @@ M MRV SMA 6 [#6;h7X7R7r7A] M END $MOL - -INDIGO-03052418062D + -INDIGO-12232415332D 3 3 0 0 0 0 0 0 0 0999 V2000 11.4461 -14.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -152,7 +152,7 @@ $MOL M END $MOL - -INDIGO-03052418062D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 21.0546 -2.9561 0.0000 C 0 0 0 5 0 0 0 0 0 0 0 0 @@ -179,7 +179,7 @@ M MRV SMA 6 [#6;h4X4R4r4A] M END $MOL - -INDIGO-03052418062D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 25.6935 -2.9561 0.0000 C 0 0 0 5 0 0 0 0 0 0 0 0 @@ -206,7 +206,7 @@ M MRV SMA 6 [#6;h4X4R4r4A] M END $MOL - -INDIGO-03052418062D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 30.4449 -2.9630 0.0000 C 0 0 0 5 0 0 0 0 0 0 0 0 @@ -233,7 +233,7 @@ M MRV SMA 6 [#6;h5X5R5r5A] M END $MOL - -INDIGO-03052418062D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 19.9448 -6.7630 0.0000 C 0 0 0 10 0 0 0 0 0 0 0 0 @@ -259,7 +259,7 @@ M MRV SMA 6 [#6;h9X9R9r9A] M END $MOL - -INDIGO-03052418062D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 24.9949 -6.8130 0.0000 C 0 0 0 10 0 0 0 0 0 0 0 0 @@ -285,7 +285,7 @@ M MRV SMA 6 [#6;h9X9R9r9A] M END $MOL - -INDIGO-03052418062D + -INDIGO-12232415332D 3 3 0 0 0 0 0 0 0 0999 V2000 16.6540 -14.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -297,7 +297,7 @@ $MOL M END $MOL - -INDIGO-03052418062D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 16.3601 -2.9283 0.0000 C 0 0 0 4 0 0 0 0 0 0 0 0 @@ -324,7 +324,7 @@ M MRV SMA 6 [#6;h3X3R3r3A] M END $MOL - -INDIGO-03052418062D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 14.5698 -6.7130 0.0000 C 0 0 0 9 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Aromaticity2-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Aromaticity2-expected.rxn index 624767cdd0..adfa5b0488 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Aromaticity2-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Aromaticity2-expected.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 0305241805 + -INDIGO- 1223241532 2 1 1 $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 13.1813 -3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -29,7 +29,7 @@ M MRV SMA 6 [#6;a] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 12.4096 -11.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -47,7 +47,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 17.8781 -11.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -65,7 +65,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 16.3315 -3.8056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Chirality2-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Chirality2-expected.rxn index 30b48e1274..d51b9aecd7 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Chirality2-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Chirality2-expected.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 0305241805 + -INDIGO- 1223241532 2 1 1 $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 13.0202 -5.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -23,7 +23,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 3 3 0 0 0 0 0 0 0 0999 V2000 11.9246 -11.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -35,7 +35,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 3 3 0 0 0 0 0 0 0 0999 V2000 18.1170 -11.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -47,7 +47,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 16.4364 -6.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Connectivity2-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Connectivity2-expected.rxn index 9dddfe2068..2f4d8cfdc0 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Connectivity2-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Connectivity2-expected.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 0305241805 + -INDIGO- 1223241532 5 5 2 $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.8825 -4.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -29,7 +29,7 @@ M MRV SMA 6 [#6;X0] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 2.3176 -4.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -53,7 +53,7 @@ M MRV SMA 6 [#6;X1] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 7.5479 -5.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -77,7 +77,7 @@ M MRV SMA 6 [#6;X2] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 9.2676 -4.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -101,7 +101,7 @@ M MRV SMA 6 [#6;X3] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 3 3 0 0 0 0 0 0 0 0999 V2000 9.5510 -13.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -113,7 +113,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 19.7927 -4.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -137,7 +137,7 @@ M MRV SMA 6 [#6;X6] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 25.0481 -5.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -161,7 +161,7 @@ M MRV SMA 6 [#6;X7] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 27.0928 -4.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -185,7 +185,7 @@ M MRV SMA 6 [#6;X8] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 30.8428 -4.3038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -209,7 +209,7 @@ M MRV SMA 6 [#6;X9] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 3 3 0 0 0 0 0 0 0 0999 V2000 16.3361 -13.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -221,7 +221,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 12.7177 -4.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -245,7 +245,7 @@ M MRV SMA 6 [#6;X4] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 16.2177 -4.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/H count2-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/H count2-expected.rxn index 7e42b098c3..ff280e752e 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/H count2-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/H count2-expected.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 0305241805 + -INDIGO- 1223241532 5 7 $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.9136 -4.1927 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 @@ -23,7 +23,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 2.1786 -4.2913 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 @@ -41,7 +41,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 5.5339 -4.3242 0.0000 C 0 0 0 3 0 0 0 0 0 0 0 0 @@ -59,7 +59,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 9.2511 -4.3242 0.0000 C 0 0 0 4 0 0 0 0 0 0 0 0 @@ -77,7 +77,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 7.4308 -11.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -95,7 +95,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 12.5406 -4.3571 0.0000 C 0 0 0 5 0 0 0 0 0 0 0 0 @@ -113,7 +113,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 15.9946 -4.4887 0.0000 C 0 0 0 6 0 0 0 0 0 0 0 0 @@ -131,7 +131,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 19.4157 -4.5874 0.0000 C 0 0 0 7 0 0 0 0 0 0 0 0 @@ -149,7 +149,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 23.1329 -4.6861 0.0000 C 0 0 0 8 0 0 0 0 0 0 0 0 @@ -167,7 +167,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 26.7185 -4.6203 0.0000 C 0 0 0 9 0 0 0 0 0 0 0 0 @@ -185,7 +185,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 30.6001 -4.5545 0.0000 C 0 0 0 10 0 0 0 0 0 0 0 0 @@ -203,7 +203,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 12.7637 -11.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Implicit H count2-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Implicit H count2-expected.rxn index 53f1dc71bc..275200679a 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Implicit H count2-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Implicit H count2-expected.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 0305241805 + -INDIGO- 1223241532 4 7 1 $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.5488 -3.2366 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 @@ -23,7 +23,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 2.6012 -3.2866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -41,7 +41,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 5.9763 -3.3366 0.0000 C 0 0 0 0 0 5 0 0 0 0 0 0 @@ -59,7 +59,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 3 3 0 0 0 0 0 0 0 0999 V2000 7.8975 -13.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -71,7 +71,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 12.9763 -3.3866 0.0000 C 0 0 0 0 0 7 0 0 0 0 0 0 @@ -89,7 +89,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 16.5013 -3.4866 0.0000 C 0 0 0 0 0 8 0 0 0 0 0 0 @@ -107,7 +107,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 20.0263 -3.5616 0.0000 C 0 0 0 0 0 9 0 0 0 0 0 0 @@ -125,7 +125,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 23.7013 -3.6366 0.0000 C 0 0 0 0 0 10 0 0 0 0 0 0 @@ -143,7 +143,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 27.3263 -3.6116 0.0000 C 0 0 0 0 0 11 0 0 0 0 0 0 @@ -161,7 +161,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 31.1763 -3.5866 0.0000 C 0 0 0 0 0 12 0 0 0 0 0 0 @@ -179,7 +179,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 3 3 0 0 0 0 0 0 0 0999 V2000 11.8019 -13.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -191,7 +191,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 11.4066 -4.3865 0.0000 C 0 0 0 0 0 6 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Ring bond count2-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Ring bond count2-expected.rxn index c089d6e45d..dae13d9315 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Ring bond count2-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Ring bond count2-expected.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 0305241805 + -INDIGO- 1223241533 6 6 $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 -1.9161 -5.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -24,7 +24,7 @@ M RBC 6 1 -2 2 -2 3 -2 4 -2 5 -2 6 -2 M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 1.1760 -5.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -43,7 +43,7 @@ M RBC 6 1 -1 2 -1 3 -1 4 -1 5 -1 6 -1 M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 4.5313 -5.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -62,7 +62,7 @@ M RBC 6 1 2 2 2 3 2 4 2 5 2 6 2 M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 8.2484 -5.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -81,7 +81,7 @@ M RBC 6 1 3 2 3 3 3 4 3 5 3 6 3 M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 11.5379 -5.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -100,7 +100,7 @@ M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 3 3 0 0 0 0 0 0 0 0999 V2000 10.3355 -12.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -112,7 +112,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 15.0247 -5.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -131,7 +131,7 @@ M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 18.4787 -5.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -150,7 +150,7 @@ M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 22.0971 -5.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -169,7 +169,7 @@ M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 25.6497 -5.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -188,7 +188,7 @@ M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 29.5313 -5.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -207,7 +207,7 @@ M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 3 3 0 0 0 0 0 0 0 0999 V2000 14.2399 -12.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Ring membership2-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Ring membership2-expected.rxn index 48212027db..f853243857 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Ring membership2-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Ring membership2-expected.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 0305241805 + -INDIGO- 1223241533 4 6 2 $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.6477 -4.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -29,7 +29,7 @@ M MRV SMA 6 [#6;R0] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 2.5023 -4.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -53,7 +53,7 @@ M MRV SMA 6 [#6;R1] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 5.8774 -4.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -77,7 +77,7 @@ M MRV SMA 6 [#6;R2] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 3 3 0 0 0 0 0 0 0 0999 V2000 9.2001 -12.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -89,7 +89,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 16.4024 -4.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -113,7 +113,7 @@ M MRV SMA 6 [#6;R5] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 19.9275 -4.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -137,7 +137,7 @@ M MRV SMA 6 [#6;R6] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 23.6025 -4.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -161,7 +161,7 @@ M MRV SMA 6 [#6;R7] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 27.2275 -4.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -185,7 +185,7 @@ M MRV SMA 6 [#6;R8] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 31.0776 -4.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -209,7 +209,7 @@ M MRV SMA 6 [#6;R9] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 3 3 0 0 0 0 0 0 0 0999 V2000 13.9809 -12.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -221,7 +221,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 11.3077 -5.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -245,7 +245,7 @@ M MRV SMA 6 [#6;R3] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 12.8774 -4.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Ring size2-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Ring size2-expected.rxn index 3884656ef9..e68b05d419 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Ring size2-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Ring size2-expected.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 0305241805 + -INDIGO- 1223241533 4 6 2 $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.6261 -3.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -29,7 +29,7 @@ M MRV SMA 6 [#6;r0] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 2.5239 -4.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -53,7 +53,7 @@ M MRV SMA 6 [#6;r1] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 5.8990 -4.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -77,7 +77,7 @@ M MRV SMA 6 [#6;r2] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 3 3 0 0 0 0 0 0 0 0999 V2000 7.3468 -12.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -89,7 +89,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 16.4241 -4.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -113,7 +113,7 @@ M MRV SMA 6 [#6;r5] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 19.9491 -4.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -137,7 +137,7 @@ M MRV SMA 6 [#6;r6] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 23.6241 -4.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -161,7 +161,7 @@ M MRV SMA 6 [#6;r7] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 27.2492 -4.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -185,7 +185,7 @@ M MRV SMA 6 [#6;r8] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 31.0992 -4.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -209,7 +209,7 @@ M MRV SMA 6 [#6;r9] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 3 3 0 0 0 0 0 0 0 0999 V2000 13.6900 -13.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -221,7 +221,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 11.3293 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -245,7 +245,7 @@ M MRV SMA 6 [#6;r3] M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 12.8990 -4.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Substitution count2-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Substitution count2-expected.rxn index cda420dcf0..57d24da681 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Substitution count2-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Substitution count2-expected.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 0305241805 + -INDIGO- 1223241533 6 6 1 $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 -1.9523 -3.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -24,7 +24,7 @@ M SUB 6 1 -2 2 -2 3 -2 4 -2 5 -2 6 -2 M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 1.1977 -3.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -43,7 +43,7 @@ M SUB 6 1 -1 2 -1 3 -1 4 -1 5 -1 6 -1 M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 4.5728 -3.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -62,7 +62,7 @@ M SUB 6 1 1 2 1 3 1 4 1 5 1 6 1 M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 10.0031 -4.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -81,7 +81,7 @@ M SUB 6 1 2 2 2 3 2 4 2 5 2 6 2 M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 11.5729 -3.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -100,7 +100,7 @@ M SUB 6 1 3 2 3 3 3 4 3 5 3 6 3 M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 11.5457 -12.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -118,7 +118,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 18.6230 -3.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -137,7 +137,7 @@ M SUB 6 1 5 2 5 3 5 4 5 5 5 6 5 M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 22.2980 -3.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -156,7 +156,7 @@ M SUB 6 1 6 2 6 3 6 4 6 5 6 6 6 M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 25.9231 -3.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -174,7 +174,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 29.7731 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -192,7 +192,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 33.0482 -3.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -210,7 +210,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 17.3667 -12.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -228,7 +228,7 @@ $MOL M END $MOL - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 15.0979 -3.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Unsaturated2-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Unsaturated2-expected.rxn index c5b0d4d92e..65070e0bd9 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Unsaturated2-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/Query-Feature/Unsaturated2-expected.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1030241612 + -INDIGO- 1223241533 1 1 1 $MOL - -INDIGO-10302416122D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 11.1983 -10.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -23,7 +23,7 @@ $MOL M END $MOL - -INDIGO-10302416122D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 16.5481 -10.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -41,7 +41,7 @@ $MOL M END $MOL - -INDIGO-10302416122D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 14.6401 -5.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/aromatic-benzene-rxnv2000-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/aromatic-benzene-rxnv2000-expected.rxn index 724e6d7cae..d36eb49b63 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/aromatic-benzene-rxnv2000-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/aromatic-benzene-rxnv2000-expected.rxn @@ -1,37 +1,37 @@ $RXN - -INDIGO- 1030241614 + -INDIGO- 1223241650 1 1 $MOL - -INDIGO-10302416142D + -INDIGO-12232416502D 24 27 0 0 0 0 0 0 0 0999 V2000 - 8.2774 -7.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0077 -7.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1442 -6.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.0077 -8.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2774 -8.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1464 -8.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7149 -6.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1611 -5.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4555 -5.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1281 -5.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6857 -7.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3883 -6.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7149 -9.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3866 -9.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6814 -8.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1282 -10.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4554 -10.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1671 -10.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0937 -8.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5400 -7.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8344 -7.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5070 -7.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0646 -9.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.7672 -8.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0899 -7.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8202 -7.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9567 -6.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8202 -8.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0899 -8.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9589 -8.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5274 -6.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9736 -5.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2680 -5.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9406 -5.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4982 -7.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2008 -6.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5274 -9.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1991 -9.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4939 -8.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9407 -10.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2679 -10.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9796 -10.8802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9062 -8.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3525 -7.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6469 -7.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.3195 -7.5325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8771 -9.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5797 -8.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 4 0 0 0 0 4 2 4 0 0 0 0 1 5 4 0 0 0 0 @@ -62,15 +62,15 @@ $MOL M END $MOL - -INDIGO-10302416142D + -INDIGO-12232416502D 6 6 0 0 0 0 0 0 0 0999 V2000 - 19.3922 -7.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1226 -7.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2590 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1226 -8.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3922 -8.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2612 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.5797 -7.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.3101 -7.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.4465 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.3101 -8.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.5797 -8.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.4487 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 1 4 0 0 0 0 4 2 4 0 0 0 0 1 5 4 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/chain-with-r-group-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/chain-with-r-group-expected.rxn index e0fcd26b00..943d116881 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/chain-with-r-group-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/chain-with-r-group-expected.rxn @@ -1,22 +1,22 @@ $RXN - -INDIGO- 1030241420 + -INDIGO- 1223241554 1 2 $MOL - -INDIGO-10302414202D + -INDIGO-12232415542D 9 8 0 0 0 0 0 0 0 0999 V2000 - 4.7583 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6243 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3564 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2224 -7.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4904 -7.7500 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0884 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9545 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8206 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6866 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3208 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1868 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9189 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7849 -7.7500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0529 -7.7500 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6509 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5169 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3831 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2491 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 5 3 1 0 0 0 0 @@ -29,22 +29,22 @@ M RGP 1 5 8 M END $MOL - -INDIGO-10302414202D + -INDIGO-12232415542D 1 0 0 0 0 0 0 0 0 0999 V2000 - 16.3116 -8.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 16.2491 -8.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 M END $MOL - -INDIGO-10302414202D + -INDIGO-12232415542D 6 5 0 0 0 0 0 0 0 0999 V2000 - 20.3116 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1776 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0436 -7.7500 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9096 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.7757 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.6417 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.7491 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.6151 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.4811 -7.7500 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 + 21.3471 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.2132 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.0792 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/heteroatoms-expectedV2000.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/heteroatoms-expectedV2000.rxn index df99966b54..c979b3ebde 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/heteroatoms-expectedV2000.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/heteroatoms-expectedV2000.rxn @@ -1,22 +1,22 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241512 2 2 $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 9 8 0 0 0 0 0 0 0 0999 V2000 - 1.0264 -8.2439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.8711 -7.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.7158 -8.2439 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5605 -7.7561 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4053 -8.2439 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2500 -7.7561 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0947 -8.2439 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9394 -7.7561 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 7.7842 -8.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3389 -8.2439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1836 -7.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0283 -8.2439 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8730 -7.7561 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7178 -8.2439 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5625 -7.7561 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4072 -8.2439 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2519 -7.7561 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0967 -8.2439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 @@ -28,27 +28,27 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 2 1 0 0 0 0 0 0 0 0999 V2000 - 11.7842 -8.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9908 -7.6516 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5967 -8.3484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8033 -7.6516 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 9 8 0 0 0 0 0 0 0 0999 V2000 - 17.6158 -8.2439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 18.4606 -7.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3053 -8.2439 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 - 20.1500 -7.7561 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9947 -8.2439 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8395 -7.7561 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 22.6842 -8.2439 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5289 -7.7561 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 - 24.3736 -8.2439 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 16.8033 -8.2439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 17.6481 -7.7561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 18.4928 -8.2439 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3375 -7.7561 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 + 20.1822 -8.2439 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 21.0270 -7.7561 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 21.8717 -8.2439 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 22.7164 -7.7561 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 + 23.5611 -8.2439 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 @@ -60,8 +60,8 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 1 0 0 0 0 0 0 0 0 0999 V2000 - 28.3736 -8.0000 0.0000 H2 0 0 0 0 0 0 0 0 0 0 0 0 + 26.0611 -8.0000 0.0000 H2 0 0 0 0 0 0 0 0 0 0 0 0 M END diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-catalyst-px-bond-lengh.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-catalyst-px-bond-lengh.rxn index a7437d8cc4..2f56790d43 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-catalyst-px-bond-lengh.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-catalyst-px-bond-lengh.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241513 1 2 2 $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 11 10 0 0 1 0 0 0 0 0999 V2000 57.7774 -37.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -32,7 +32,7 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 12 13 0 0 1 0 0 0 0 0999 V2000 79.9074 -42.9868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 @@ -63,7 +63,7 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 14 15 0 0 0 0 0 0 0 0999 V2000 87.5542 -36.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -98,7 +98,7 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 6 6 0 0 0 0 0 0 0 0999 V2000 70.2472 -36.0684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -116,7 +116,7 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 5 5 0 0 0 0 0 0 0 0999 V2000 71.2578 -39.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-catalyst-px-margin-size.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-catalyst-px-margin-size.rxn index f5fa527a1f..b849765f86 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-catalyst-px-margin-size.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-catalyst-px-margin-size.rxn @@ -1,24 +1,24 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241513 1 2 2 $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 11 10 0 0 1 0 0 0 0 0999 V2000 - -0.2613 -8.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6047 -9.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4707 -8.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 2.3367 -9.4735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 3.2028 -8.9735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 4.0688 -9.4735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.9348 -8.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.8008 -9.4735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 3.2028 -7.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 2.3367 -10.4735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.4707 -7.9735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2007 -8.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6653 -9.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5313 -8.9897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 2.3974 -9.4897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.2634 -8.9897 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.1294 -9.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9954 -8.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8615 -9.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2634 -7.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3974 -10.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5313 -7.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 @@ -32,21 +32,21 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 12 13 0 0 1 0 0 0 0 0999 V2000 - 18.7714 -10.2098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 17.7932 -10.4177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2932 -9.5517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 17.9624 -8.8085 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 - 18.8759 -9.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.7544 -7.8304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 16.2987 -9.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.7109 -10.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3540 -9.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6849 -10.6165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8540 -9.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3486 -9.9779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 18.9295 -10.2260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 17.9514 -10.4340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 17.4514 -9.5679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 18.1205 -8.8248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 19.0340 -9.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9126 -7.8466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4568 -9.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.8690 -10.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 20.5122 -9.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8430 -10.6328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 20.0122 -9.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5067 -9.9942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 @@ -63,23 +63,23 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 14 15 0 0 0 0 0 0 0 0999 V2000 - 26.5261 -8.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.5261 -8.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0261 -9.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.5261 -10.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.5261 -10.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.0261 -9.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.0261 -7.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.0261 -7.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.5261 -8.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.0261 -9.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.5261 -10.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.5261 -10.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.0261 -9.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.5261 -8.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4654 -8.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.4654 -8.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.9654 -9.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.4654 -10.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4654 -10.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.9654 -9.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.9654 -7.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9654 -7.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4654 -8.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9654 -9.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4654 -10.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4654 -10.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9654 -9.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4654 -8.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 @@ -98,15 +98,15 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 6 6 0 0 0 0 0 0 0 0999 V2000 - 9.2519 -5.3335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3858 -6.8335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3858 -5.8335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2519 -7.3335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1179 -5.8335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1179 -6.8335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3450 -5.3172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4790 -6.8172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4790 -5.8172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3450 -7.3172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2110 -5.8172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2110 -6.8172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 @@ -116,14 +116,14 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 5 5 0 0 0 0 0 0 0 0999 V2000 - 12.2194 -5.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7194 -7.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4104 -6.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7194 -7.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0284 -6.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3288 -5.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8288 -7.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5198 -6.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8288 -7.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1378 -6.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 5 4 2 0 0 0 0 4 2 1 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-diagonally-arrow-pt-bond-lengh.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-diagonally-arrow-pt-bond-lengh.rxn index 028f6fadf3..3603f0e7b5 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-diagonally-arrow-pt-bond-lengh.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-diagonally-arrow-pt-bond-lengh.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241513 2 1 2 $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 15 16 0 0 1 0 0 0 0 0999 V2000 -8.8792 -1.1085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -42,7 +42,7 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 27 29 0 0 1 0 0 0 0 0999 V2000 5.8543 -0.5036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -104,7 +104,7 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 8 8 0 0 0 0 0 0 0 0999 V2000 21.6672 -11.0286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -126,14 +126,14 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 16.4529 1.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 15.3779 -8.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-dif-elements-cm-bond-lengh.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-dif-elements-cm-bond-lengh.rxn index c514204401..72246af38d 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-dif-elements-cm-bond-lengh.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-dif-elements-cm-bond-lengh.rxn @@ -1,39 +1,39 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241513 5 5 2 $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 -6.8181 -0.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 -3.4181 -0.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 -3.0431 -4.3138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 -7.0431 -4.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 6 6 0 0 0 0 0 0 0 0999 V2000 -5.9797 -1.6513 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 @@ -51,35 +51,35 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 11.0319 -1.8388 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 10.0569 0.8362 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 7.8569 -1.1138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 9.5819 -3.0138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 3 3 0 0 0 0 0 0 0 0999 V2000 9.6848 -0.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -91,14 +91,14 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 1.0569 2.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 3.2069 -4.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-long-molecule-acs-style.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-long-molecule-acs-style.rxn index 229ce290ec..638cff1e9c 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-long-molecule-acs-style.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-long-molecule-acs-style.rxn @@ -1,23 +1,23 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241513 2 1 $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 10 9 0 0 1 0 0 0 0 0999 V2000 - 20.6729 -16.9605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5389 -17.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4050 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.2710 -17.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1370 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0030 -17.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 - 25.0030 -18.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8691 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8691 -15.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 26.7351 -17.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 21.0187 -16.9605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 21.8848 -17.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.7508 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.6168 -17.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.4828 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.3489 -17.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 + 25.3489 -18.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 26.2149 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.2149 -15.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.0809 -17.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 @@ -30,17 +30,17 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 8 8 0 0 0 0 0 0 0 0999 V2000 - 29.4567 -17.9189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 29.4567 -16.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3227 -18.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3227 -16.4189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 28.5906 -16.4189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31.1887 -17.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.1887 -16.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.0547 -16.4189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6414 -17.9536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6414 -16.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.5074 -18.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.5074 -16.4536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 28.7754 -16.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3734 -17.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3734 -16.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2395 -16.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 @@ -52,27 +52,27 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 18 17 0 0 0 0 0 0 0 0999 V2000 - 35.1597 -18.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1597 -17.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.0257 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8917 -17.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.7577 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.6238 -17.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 39.4898 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 40.3558 -17.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 41.2218 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 41.2218 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2936 -16.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 42.0879 -17.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 40.3558 -18.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.0257 -15.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8917 -18.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 37.7577 -15.9605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 38.6238 -18.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 - 39.4898 -15.9605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8138 -18.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8138 -17.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6798 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5459 -17.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4119 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.2779 -17.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.1439 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.0100 -17.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.8760 -16.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.8760 -15.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9478 -16.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 41.7420 -17.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 40.0100 -18.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6798 -15.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5459 -18.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4119 -15.9605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 38.2779 -18.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 39.1439 -15.9605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-long-molecule-inch-bond-lengh.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-long-molecule-inch-bond-lengh.rxn index cd851be45a..ee440e301f 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-long-molecule-inch-bond-lengh.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/layout-with-long-molecule-inch-bond-lengh.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241513 2 1 $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 10 9 0 0 1 0 0 0 0 0999 V2000 -10.8526 -2.7833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -30,7 +30,7 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 8 8 0 0 0 0 0 0 0 0999 V2000 -4.6328 -2.9090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -52,7 +52,7 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 18 17 0 0 0 0 0 0 0 0999 V2000 6.8884 -4.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/mapped-reaction-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/mapped-reaction-expected.rxn index d1c7bc197e..343047bb76 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/mapped-reaction-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/mapped-reaction-expected.rxn @@ -1,19 +1,19 @@ $RXN - -INDIGO- 1030241502 + -INDIGO- 1223241625 2 2 $MOL - -INDIGO-10302415022D + -INDIGO-12232416252D 6 6 0 0 0 0 0 0 0 0999 V2000 - 4.4880 -6.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3546 -7.4997 0.0000 C 0 0 0 0 0 0 0 0 0 13 0 0 - 4.4880 -9.0006 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0 - 3.6215 -8.5003 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0 - 3.6215 -7.4997 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0 - 5.3546 -8.4753 0.0000 C 0 0 0 0 0 0 0 0 0 14 0 0 + 6.8005 -6.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6671 -7.4997 0.0000 C 0 0 0 0 0 0 0 0 0 13 0 0 + 6.8005 -9.0006 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0 + 5.9340 -8.5003 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0 + 5.9340 -7.4997 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0 + 7.6671 -8.4753 0.0000 C 0 0 0 0 0 0 0 0 0 14 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 @@ -23,14 +23,14 @@ $MOL M END $MOL - -INDIGO-10302415022D + -INDIGO-12232416252D 5 4 0 0 0 0 0 0 0 0999 V2000 - 9.3546 -7.7498 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0 - 10.2211 -8.2502 0.0000 C 0 0 0 0 0 0 0 0 0 8 0 0 - 11.9542 -8.2502 0.0000 C 0 0 0 0 0 0 0 0 0 10 0 0 - 12.8208 -7.7498 0.0000 Br 0 0 0 0 0 0 0 0 0 11 0 0 - 11.0877 -7.7498 0.0000 C 0 0 0 0 0 0 0 0 0 9 0 0 + 10.1671 -7.7498 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0 + 11.0336 -8.2502 0.0000 C 0 0 0 0 0 0 0 0 0 8 0 0 + 12.7667 -8.2502 0.0000 C 0 0 0 0 0 0 0 0 0 10 0 0 + 13.6333 -7.7498 0.0000 Br 0 0 0 0 0 0 0 0 0 11 0 0 + 11.9002 -7.7498 0.0000 C 0 0 0 0 0 0 0 0 0 9 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 5 3 1 0 0 0 0 @@ -38,19 +38,19 @@ $MOL M END $MOL - -INDIGO-10302415022D + -INDIGO-12232416252D 10 10 0 0 0 0 0 0 0 0999 V2000 - 18.3124 -7.4997 0.0000 C 0 0 0 0 0 0 0 0 0 15 0 0 - 19.1789 -7.9999 0.0000 C 0 0 0 0 0 0 0 0 0 13 0 0 - 19.1789 -9.0006 0.0000 CEL 0 0 0 0 0 0 0 0 0 16 0 0 - 18.3124 -9.5009 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0 - 17.4458 -9.0006 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0 - 17.4458 -7.9999 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0 - 20.0454 -7.4997 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0 - 20.9120 -7.9999 0.0000 C 0 0 0 0 0 0 0 0 0 9 0 0 - 21.7785 -7.4997 0.0000 C 0 0 0 0 0 0 0 0 0 10 0 0 - 20.0454 -6.4991 0.0000 C 0 0 0 0 0 0 0 0 0 8 0 0 + 17.4999 -7.4997 0.0000 C 0 0 0 0 0 0 0 0 0 15 0 0 + 18.3664 -7.9999 0.0000 C 0 0 0 0 0 0 0 0 0 13 0 0 + 18.3664 -9.0006 0.0000 CEL 0 0 0 0 0 0 0 0 0 16 0 0 + 17.4999 -9.5009 0.0000 C 0 0 0 0 0 0 0 0 0 4 0 0 + 16.6333 -9.0006 0.0000 C 0 0 0 0 0 0 0 0 0 5 0 0 + 16.6333 -7.9999 0.0000 C 0 0 0 0 0 0 0 0 0 6 0 0 + 19.2329 -7.4997 0.0000 C 0 0 0 0 0 0 0 0 0 7 0 0 + 20.0995 -7.9999 0.0000 C 0 0 0 0 0 0 0 0 0 9 0 0 + 20.9660 -7.4997 0.0000 C 0 0 0 0 0 0 0 0 0 10 0 0 + 19.2329 -6.4991 0.0000 C 0 0 0 0 0 0 0 0 0 8 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 @@ -64,8 +64,8 @@ $MOL M END $MOL - -INDIGO-10302415022D + -INDIGO-12232416252D 1 0 0 0 0 0 0 0 0 0999 V2000 - 25.7785 -8.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 11 0 0 + 23.4660 -8.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 11 0 0 M END diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/reaction-list-notlist-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/reaction-list-notlist-expected.rxn index fb6ab7c513..78ffab2006 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/reaction-list-notlist-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/reaction-list-notlist-expected.rxn @@ -1,22 +1,22 @@ $RXN - -INDIGO- 1030241515 + -INDIGO- 1223241638 1 1 $MOL - -INDIGO-10302415152D + -INDIGO-12232416382D 9 8 0 0 0 0 0 0 0 0999 V2000 - 5.4593 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3253 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1914 -7.7500 0.0000 L 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0574 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9234 -7.7500 0.0000 AH 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7894 -8.2500 0.0000 L 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6555 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5215 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3875 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2718 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1378 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0039 -7.7500 0.0000 L 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8699 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7359 -7.7500 0.0000 AH 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6019 -8.2500 0.0000 L 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4680 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3340 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 @@ -30,18 +30,18 @@ M ALS 6 3 T Pm Pu Ti M END $MOL - -INDIGO-10302415152D + -INDIGO-12232416382D 9 8 0 0 0 0 0 0 0 0999 V2000 - 17.0125 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8785 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7446 -7.7500 0.0000 L 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6106 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4766 -7.7500 0.0000 AH 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3426 -8.2500 0.0000 L 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2087 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0747 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9407 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.2000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.0660 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9321 -7.7500 0.0000 L 0 0 0 0 0 0 0 0 0 0 0 0 + 18.7981 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.6641 -7.7500 0.0000 AH 0 0 0 0 0 0 0 0 0 0 0 0 + 20.5301 -8.2500 0.0000 L 0 0 0 0 0 0 0 0 0 0 0 0 + 21.3962 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.2622 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.1282 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/reaction-with-colored-atoms-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/reaction-with-colored-atoms-expected.rxn index a93c0af9df..07aa719d97 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/reaction-with-colored-atoms-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/reaction-with-colored-atoms-expected.rxn @@ -1,22 +1,22 @@ $RXN - -INDIGO- 1030241514 + -INDIGO- 1223241638 1 1 $MOL - -INDIGO-10302415142D + -INDIGO-12232416382D 9 8 0 0 0 0 0 0 0 0999 V2000 - 5.4593 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3253 -8.2500 0.0000 Xe 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1914 -7.7500 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0574 -8.2500 0.0000 K 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9234 -7.7500 0.0000 Np 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7894 -8.2500 0.0000 Ho 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6555 -7.7500 0.0000 Th 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5215 -8.2500 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3875 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2718 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1378 -8.2500 0.0000 Xe 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0039 -7.7500 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8699 -8.2500 0.0000 K 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7359 -7.7500 0.0000 Np 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6019 -8.2500 0.0000 Ho 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4680 -7.7500 0.0000 Th 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3340 -8.2500 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 @@ -28,18 +28,18 @@ $MOL M END $MOL - -INDIGO-10302415142D + -INDIGO-12232416382D 9 8 0 0 0 0 0 0 0 0999 V2000 - 17.0125 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8785 -8.2500 0.0000 Xe 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7445 -7.7500 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6106 -8.2500 0.0000 K 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4766 -7.7500 0.0000 Np 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3426 -8.2500 0.0000 Ho 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2087 -7.7500 0.0000 Th 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0747 -8.2500 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9407 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.2000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.0660 -8.2500 0.0000 Xe 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9320 -7.7500 0.0000 Ti 0 0 0 0 0 0 0 0 0 0 0 0 + 18.7981 -8.2500 0.0000 K 0 0 0 0 0 0 0 0 0 0 0 0 + 19.6641 -7.7500 0.0000 Np 0 0 0 0 0 0 0 0 0 0 0 0 + 20.5301 -8.2500 0.0000 Ho 0 0 0 0 0 0 0 0 0 0 0 0 + 21.3962 -7.7500 0.0000 Th 0 0 0 0 0 0 0 0 0 0 0 0 + 22.2622 -8.2500 0.0000 Mg 0 0 0 0 0 0 0 0 0 0 0 0 + 23.1282 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/reaction-with-group-generics-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/reaction-with-group-generics-expected.rxn index ac3d962f0f..1e0deeda5d 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/reaction-with-group-generics-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/reaction-with-group-generics-expected.rxn @@ -1,22 +1,22 @@ $RXN - -INDIGO- 1030241515 + -INDIGO- 1223241638 1 1 $MOL - -INDIGO-10302415152D + -INDIGO-12232416382D 9 8 0 0 0 0 0 0 0 0999 V2000 - 5.4593 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3253 -8.2500 0.0000 G 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1914 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.0574 -8.2500 0.0000 GH 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9234 -7.7500 0.0000 G* 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7894 -8.2500 0.0000 GH* 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6555 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5215 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3875 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2718 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1378 -8.2500 0.0000 G 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0039 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8699 -8.2500 0.0000 GH 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7359 -7.7500 0.0000 G* 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6019 -8.2500 0.0000 GH* 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4680 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3340 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 @@ -28,18 +28,18 @@ $MOL M END $MOL - -INDIGO-10302415152D + -INDIGO-12232416382D 9 8 0 0 0 0 0 0 0 0999 V2000 - 17.0125 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.8785 -8.2500 0.0000 G 0 0 0 0 0 0 0 0 0 0 0 0 - 18.7446 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.6106 -8.2500 0.0000 GH 0 0 0 0 0 0 0 0 0 0 0 0 - 20.4766 -7.7500 0.0000 G* 0 0 0 0 0 0 0 0 0 0 0 0 - 21.3426 -8.2500 0.0000 GH* 0 0 0 0 0 0 0 0 0 0 0 0 - 22.2086 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.0747 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.9407 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.2000 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.0660 -8.2500 0.0000 G 0 0 0 0 0 0 0 0 0 0 0 0 + 17.9321 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.7981 -8.2500 0.0000 GH 0 0 0 0 0 0 0 0 0 0 0 0 + 19.6641 -7.7500 0.0000 G* 0 0 0 0 0 0 0 0 0 0 0 0 + 20.5301 -8.2500 0.0000 GH* 0 0 0 0 0 0 0 0 0 0 0 0 + 21.3961 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.2622 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.1282 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/rxn-1463-to-open-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/rxn-1463-to-open-expected.rxn index 1076cece79..f36a4cccb4 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/rxn-1463-to-open-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/rxn-1463-to-open-expected.rxn @@ -1,19 +1,19 @@ $RXN - -INDIGO- 1030241511 + -INDIGO- 1223241636 2 1 $MOL - -INDIGO-10302415112D + -INDIGO-12232416362D 6 6 0 0 0 0 0 0 0 0999 V2000 - 7.3564 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2224 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2224 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3564 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4904 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4904 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9189 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7849 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7849 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9189 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0529 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0529 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 2 3 2 0 0 0 0 3 4 1 0 0 0 2 @@ -23,31 +23,31 @@ $MOL M END $MOL - -INDIGO-10302415112D + -INDIGO-12232416362D 4 3 0 0 0 0 0 0 0 0999 V2000 - 12.2224 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0884 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9545 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8205 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2849 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1509 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0170 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8830 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 4 2 3 1 0 0 0 8 3 4 1 0 0 0 12 M END $MOL - -INDIGO-10302415112D + -INDIGO-12232416362D 9 9 0 0 0 0 0 0 0 0999 V2000 - 20.3115 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1775 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.1775 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.3115 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4455 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.4455 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0435 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.9096 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.0435 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.7490 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.6150 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.6150 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.7490 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.8830 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.8830 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.4810 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.3471 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.4810 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/rxn-1465-to-open-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/rxn-1465-to-open-expected.rxn index f43cc0871e..1bf77091c0 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/rxn-1465-to-open-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/rxn-1465-to-open-expected.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1016230548 + -INDIGO- 1223241637 1 1 $MOL - -INDIGO-10162305482D + -INDIGO-12232416372D 11 10 0 0 1 0 0 0 0 0999 V2000 10.3699 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -32,7 +32,7 @@ $MOL M END $MOL - -INDIGO-10162305482D + -INDIGO-12232416372D 6 6 0 0 0 0 0 0 0 0999 V2000 17.5848 -11.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/rxn-1849-to-compare-expectedV2000.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/rxn-1849-to-compare-expectedV2000.rxn index 03fb52b43f..e2987b5894 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/rxn-1849-to-compare-expectedV2000.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/rxn-1849-to-compare-expectedV2000.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1015231011 + -INDIGO- 1223241622 1 1 $MOL - -INDIGO-10152310112D + -INDIGO-12232416222D 6 6 0 0 0 0 0 0 0 0999 V2000 13.8348 -7.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -23,7 +23,7 @@ $MOL M END $MOL - -INDIGO-10152310112D + -INDIGO-12232416222D 6 6 0 0 0 0 0 0 0 0999 V2000 13.8348 -2.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-diagonal-retrosynthetic-arrow.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-diagonal-retrosynthetic-arrow.rxn index 6ababe0e65..f69385e9d3 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-diagonal-retrosynthetic-arrow.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-diagonal-retrosynthetic-arrow.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241513 2 1 2 $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 7 6 0 0 0 0 0 0 0 0999 V2000 16.1234 -11.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -24,14 +24,14 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 20.5234 -13.8950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 6 6 0 0 0 0 0 0 0 0999 V2000 8.0805 -2.6050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -49,14 +49,14 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 16.7984 -5.0650 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 10.5734 -8.9650 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-retrosynthetic-angel-arrows-and-plus.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-retrosynthetic-angel-arrows-and-plus.rxn index eee4a2921a..0b40018766 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-retrosynthetic-angel-arrows-and-plus.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-retrosynthetic-angel-arrows-and-plus.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241513 3 1 $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 25 27 0 0 0 0 0 0 0 0999 V2000 -2.4989 -10.3597 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 @@ -63,21 +63,21 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 28.8484 -8.6432 0.0000 Tl 0 0 0 0 0 3 0 0 0 0 0 0 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 31.8989 -8.5936 0.0000 Dy 0 0 0 0 0 2 0 0 0 0 0 0 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 29 30 0 0 0 0 0 0 0 0999 V2000 13.4946 -7.2635 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-reverse-retrosynthetic-arrow-and-pluses.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-reverse-retrosynthetic-arrow-and-pluses.rxn index e1f18c6bd2..78c8e299ff 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-reverse-retrosynthetic-arrow-and-pluses.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-reverse-retrosynthetic-arrow-and-pluses.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241513 3 1 $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 6 6 0 0 0 0 0 0 0 0999 V2000 5.7388 -7.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -23,7 +23,7 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 6 5 0 0 0 0 0 0 0 0999 V2000 9.0290 -6.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -40,7 +40,7 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 3 3 0 0 0 0 0 0 0 0999 V2000 15.2783 -8.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -52,7 +52,7 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 4 4 0 0 0 0 0 0 0 0999 V2000 23.6612 -8.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-two-retrosynthetic-arrows.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-two-retrosynthetic-arrows.rxn index fde158e1d1..2f553eace8 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-two-retrosynthetic-arrows.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-two-retrosynthetic-arrows.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241513 2 2 $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 7 6 0 0 0 0 0 0 0 0999 V2000 20.7441 -7.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -24,7 +24,7 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 4 3 0 0 0 0 0 0 0 0999 V2000 25.2419 -8.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -37,7 +37,7 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 9 9 0 0 0 0 0 0 0 0999 V2000 4.0230 -7.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -61,7 +61,7 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 10 9 0 0 0 0 0 0 0 0999 V2000 12.1175 -8.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-vertical-retrosynthetic-arrow.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-vertical-retrosynthetic-arrow.rxn index d7990e8413..83648b56c9 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-vertical-retrosynthetic-arrow.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/schema-with-vertical-retrosynthetic-arrow.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241513 1 1 2 $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 5 5 0 0 0 0 0 0 0 0999 V2000 12.5251 -12.1920 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 @@ -21,14 +21,14 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 12.7170 -2.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 6 5 0 0 0 0 0 0 0 0999 V2000 15.1434 -6.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -45,7 +45,7 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 1 0 0 0 0 0 0 0 0 0999 V2000 9.9264 -6.7501 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/sec-butyl-abr-expectedV2000.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/sec-butyl-abr-expectedV2000.rxn index 7e24372507..e2b0357608 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/sec-butyl-abr-expectedV2000.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/sec-butyl-abr-expectedV2000.rxn @@ -1,18 +1,18 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241512 2 1 $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 5 5 0 0 0 0 0 0 0 0999 V2000 - 13.5773 -9.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4968 -8.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9094 -6.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2452 -6.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6579 -8.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6398 -9.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5593 -8.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9719 -6.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3077 -6.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7204 -8.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 @@ -21,19 +21,19 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 10 9 0 0 0 0 0 0 0 0999 V2000 - 2.0160 -7.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.8261 -7.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.6362 -7.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4463 -7.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2564 -7.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0665 -7.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8766 -7.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.6867 -7.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.4968 -7.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8766 -8.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5784 -7.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3886 -7.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1987 -7.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0088 -7.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8189 -7.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6290 -7.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4391 -7.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2492 -7.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0593 -7.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4391 -8.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 @@ -52,26 +52,26 @@ M SDI 1 4 0.0000 0.0000 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 17 17 0 0 0 0 0 0 0 0999 V2000 - 20.9031 -8.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.0930 -8.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.2829 -8.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.7132 -8.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.5234 -8.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3335 -8.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1436 -8.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.9537 -8.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7638 -8.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.5739 -8.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.3840 -8.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.5739 -7.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.8171 -7.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 26.1062 -6.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.0417 -6.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.3308 -7.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.7638 -9.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3406 -8.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.5305 -8.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.7204 -8.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.1507 -8.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.9609 -8.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.7710 -8.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.5811 -8.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.3912 -8.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.2013 -8.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.0114 -8.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.8216 -8.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.0114 -7.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.2546 -7.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.5437 -6.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.4792 -6.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.7683 -7.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.2013 -9.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 1 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/simple-schema-with-retrosynthetic-arrow.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/simple-schema-with-retrosynthetic-arrow.rxn index 034b9b6fff..76ded27551 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/simple-schema-with-retrosynthetic-arrow.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/simple-schema-with-retrosynthetic-arrow.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241513 1 1 $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 6 6 0 0 0 0 0 0 0 0999 V2000 21.8199 -8.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -23,7 +23,7 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 25 27 0 0 0 0 0 0 0 0999 V2000 5.8498 -10.3512 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/structure-with-s-groups-with-unsupported-s-group-type-saved.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/structure-with-s-groups-with-unsupported-s-group-type-saved.rxn index bfbc6db6a3..914a6ba3cf 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/structure-with-s-groups-with-unsupported-s-group-type-saved.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/structure-with-s-groups-with-unsupported-s-group-type-saved.rxn @@ -1,62 +1,62 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241512 1 1 $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 49 48 0 0 0 0 0 0 0 0999 V2000 - 5.2219 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0879 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9539 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8200 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6860 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5520 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4180 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2841 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1501 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6860 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8200 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8200 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9539 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9539 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0879 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0879 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2219 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3559 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4899 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8200 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9539 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6860 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5520 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4180 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8200 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6860 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8200 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9539 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9539 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0879 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0879 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2219 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3559 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4899 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8200 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9539 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6860 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5520 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4180 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8200 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.6860 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.8200 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9539 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.9539 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0879 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0879 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.2219 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.3559 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.4899 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1178 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9838 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8499 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7159 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5819 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4479 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3140 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1800 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0460 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5819 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7159 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7159 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8499 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8499 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9838 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9838 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1178 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2518 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3858 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7159 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8499 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5819 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4479 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3140 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7159 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5819 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7159 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8499 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8499 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9838 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9838 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1178 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2518 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3858 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7159 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8499 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5819 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4479 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3140 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7159 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5819 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7159 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8499 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8499 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9838 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9838 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1178 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2518 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3858 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 @@ -111,8 +111,8 @@ M SCN 2 1 HT 3 HT M SAL 1 8 5 11 10 12 13 14 15 16 M SAL 1 3 17 18 19 M SMT 1 n -M SDI 1 4 3.1899 -10.5000 3.1899 -9.5000 -M SDI 1 4 8.9860 -9.5000 8.9860 -10.5000 +M SDI 1 4 4.0858 -10.5000 4.0858 -9.5000 +M SDI 1 4 9.8819 -9.5000 9.8819 -10.5000 M SAL 2 8 4 3 5 6 7 11 10 12 M SAL 2 8 13 14 15 16 17 18 19 20 M SAL 2 8 21 22 23 24 25 26 27 28 @@ -122,67 +122,67 @@ M SAL 2 5 45 46 47 48 49 M SPA 2 8 4 3 5 6 7 11 10 12 M SPA 2 7 13 14 15 16 17 18 19 M SMT 2 3 -M SDI 2 4 2.9899 -10.7500 2.9899 -5.2500 -M SDI 2 4 10.9180 -5.2500 10.9180 -10.7500 +M SDI 2 4 3.8858 -10.7500 3.8858 -5.2500 +M SDI 2 4 11.8140 -5.2500 11.8140 -10.7500 M SAL 3 5 15 13 14 16 17 M SMT 3 n -M SDI 3 4 7.2539 -6.5000 7.2539 -7.5000 -M SDI 3 4 4.9219 -7.5000 4.9219 -6.5000 +M SDI 3 4 8.1499 -6.5000 8.1499 -7.5000 +M SDI 3 4 5.8178 -7.5000 5.8178 -6.5000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 49 48 0 0 0 0 0 0 0 0999 V2000 - 18.9820 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8480 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7140 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5800 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4461 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3121 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1781 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.0441 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 25.9101 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4461 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5800 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5800 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7140 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7140 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8480 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.8480 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.9820 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 18.1159 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2499 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 24.1781 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7140 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.3121 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4461 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5800 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.4461 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5800 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.5800 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7140 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.7140 -5.7500 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.2822 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8181 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4162 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5501 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6841 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5501 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6841 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6841 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8181 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8181 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.9521 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.9521 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.0860 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2200 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3540 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.2822 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8181 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4162 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5501 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6841 -10.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5501 -8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6841 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6841 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8181 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8181 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.9521 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.9521 -8.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.0860 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2200 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 16.3540 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 1 2 1 0 0 0 0 3 20 1 0 0 0 0 @@ -236,8 +236,8 @@ M SLB 6 1 1 2 2 3 3 4 4 5 5 6 6 M SCN 2 1 HT 3 HT M SAL 1 5 17 13 15 16 14 M SMT 1 n -M SDI 1 4 18.6820 -7.5000 18.6820 -6.5000 -M SDI 1 4 21.0140 -6.5000 21.0140 -7.5000 +M SDI 1 4 17.7860 -7.5000 17.7860 -6.5000 +M SDI 1 4 20.1181 -6.5000 20.1181 -7.5000 M SAL 2 8 7 3 6 5 4 10 11 12 M SAL 2 8 13 14 15 16 17 18 19 20 M SAL 2 8 21 22 23 24 25 26 27 28 @@ -247,13 +247,13 @@ M SAL 2 5 45 46 47 48 49 M SPA 2 8 7 3 6 5 4 10 11 12 M SPA 2 7 13 14 15 16 17 18 19 M SMT 2 3 -M SDI 2 4 16.7499 -10.7500 16.7499 -5.2500 -M SDI 2 4 24.6781 -5.2500 24.6781 -10.7500 +M SDI 2 4 15.8540 -10.7500 15.8540 -5.2500 +M SDI 2 4 23.7822 -5.2500 23.7822 -10.7500 M SAL 3 8 5 10 11 12 13 14 15 16 M SAL 3 3 17 18 19 M SMT 3 n -M SDI 3 4 16.9499 -10.5000 16.9499 -9.5000 -M SDI 3 4 22.7461 -9.5000 22.7461 -10.5000 +M SDI 3 4 16.0540 -10.5000 16.0540 -9.5000 +M SDI 3 4 21.8501 -9.5000 21.8501 -10.5000 M SAL 4 1 14 M SDT 4 M SDD 4 0.0000 0.0000 DA ALL 1 1 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/structure-with-two-reaction-arrows-saved.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/structure-with-two-reaction-arrows-saved.rxn index 2e54b00104..9425db920a 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/structure-with-two-reaction-arrows-saved.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/structure-with-two-reaction-arrows-saved.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241512 1 1 $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 6 6 0 0 0 0 0 0 0 0999 V2000 13.8348 -7.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -23,7 +23,7 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 6 6 0 0 0 0 0 0 0 0999 V2000 13.8348 -2.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/templates-reaction-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/templates-reaction-expected.rxn index 8703ad6c78..add2aef556 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/templates-reaction-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/templates-reaction-expected.rxn @@ -1,27 +1,27 @@ $RXN - -INDIGO- 1030241625 + -INDIGO- 1223241653 2 1 $MOL - -INDIGO-10302416252D + -INDIGO-12232416532D 14 16 0 0 0 0 0 0 0 0999 V2000 - 5.7263 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8602 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.8602 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.7263 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5923 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5923 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4583 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4583 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3243 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3243 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4583 -9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3243 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1904 -9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.1904 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2888 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4227 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4227 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2888 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1548 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1548 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0208 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0208 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8868 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8868 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0208 -9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8868 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7529 -9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7529 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 @@ -41,16 +41,16 @@ $MOL M END $MOL - -INDIGO-10302416252D + -INDIGO-12232416532D 7 7 0 0 0 0 0 0 0 0999 V2000 - 14.7293 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1415 -8.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1904 -8.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1904 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1415 -7.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4505 -6.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4505 -9.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7918 -7.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2040 -8.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2529 -8.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2529 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2040 -7.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5130 -6.2400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5130 -9.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 @@ -61,28 +61,28 @@ $MOL M END $MOL - -INDIGO-10302416252D + -INDIGO-12232416532D 19 22 0 0 0 0 0 0 0 0999 V2000 - 23.6844 -6.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.6845 -5.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8184 -5.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9524 -5.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9524 -6.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8184 -7.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.8184 -8.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0864 -7.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.0864 -8.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.9524 -8.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2204 -6.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3544 -7.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 19.3543 -8.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.2203 -8.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5616 -9.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.1549 -9.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.1604 -9.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.4912 -10.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 - 24.5398 -8.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 22.1219 -6.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.1220 -5.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.2559 -5.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.3899 -5.8895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.3899 -6.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.2559 -7.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.2559 -8.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.5239 -7.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.5239 -8.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.3899 -8.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.6579 -6.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.7919 -7.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 17.7918 -8.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 18.6578 -8.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.9991 -9.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5924 -9.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.5979 -9.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 19.9287 -10.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 22.9773 -8.8505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/two-arrows-and-plus-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/two-arrows-and-plus-expected.rxn index 9a62281e1b..0eba16f812 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/two-arrows-and-plus-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/two-arrows-and-plus-expected.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1015231011 + -INDIGO- 1223241622 - 2 2 + 2 1 $MOL - -INDIGO-10152310112D + -INDIGO-12232416222D 6 6 0 0 0 0 0 0 0 0999 V2000 5.8141 -8.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -23,14 +23,14 @@ $MOL M END $MOL - -INDIGO-10152310112D + -INDIGO-12232416222D 1 0 0 0 0 0 0 0 0 0999 V2000 9.0792 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 M END $MOL - -INDIGO-10152310112D + -INDIGO-12232416222D 8 8 0 0 0 0 0 0 0 0999 V2000 13.8891 -7.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -50,25 +50,3 @@ $MOL 3 7 1 0 0 0 0 4 8 1 0 0 0 0 M END -$MOL - - -INDIGO-10152310112D - - 8 8 0 0 0 0 0 0 0 0999 V2000 - 20.9891 -8.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7194 -7.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8559 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 22.7194 -9.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 20.9891 -9.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8581 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 21.8565 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 23.5859 -9.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3 1 2 0 0 0 0 - 4 2 2 0 0 0 0 - 1 5 1 0 0 0 0 - 2 3 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 4 1 0 0 0 0 - 3 7 1 0 0 0 0 - 4 8 1 0 0 0 0 -M END diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-bases.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-bases.rxn index 2c636f7fb7..accca07b9b 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-bases.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-bases.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241513 7 1 1 $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 45 48 0 0 1 0 0 0 0 0999 V2000 7.4617 4.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -179,7 +179,7 @@ M SDI 10 4 -0.0936 -0.4910 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 45 48 0 0 1 0 0 0 0 0999 V2000 10.9297 2.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -353,7 +353,7 @@ M SDI 10 4 -0.0936 -0.4910 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 45 48 0 0 1 0 0 0 0 0999 V2000 7.5665 0.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -527,7 +527,7 @@ M SDI 10 4 -0.0936 -0.4910 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 45 48 0 0 1 0 0 0 0 0999 V2000 10.9532 -1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -701,7 +701,7 @@ M SDI 10 4 -0.0936 -0.4910 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 45 48 0 0 1 0 0 0 0 0999 V2000 7.6624 -3.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -875,7 +875,7 @@ M SDI 10 4 -0.0936 -0.4910 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 45 48 0 0 1 0 0 0 0 0999 V2000 10.8242 -5.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1049,7 +1049,7 @@ M SDI 10 4 -0.0936 -0.4910 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 45 48 0 0 1 0 0 0 0 0999 V2000 7.6935 -7.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1223,7 +1223,7 @@ M SDI 10 4 -0.0936 -0.4910 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 45 48 0 0 1 0 0 0 0 0999 V2000 7.6394 -10.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1397,7 +1397,7 @@ M SDI 10 4 -0.0936 -0.4910 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 45 48 0 0 1 0 0 0 0 0999 V2000 10.9377 -9.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-chems.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-chems.rxn index 917b1bae6d..264bf072a3 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-chems.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-chems.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241513 9 0 $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 44 46 0 0 1 0 0 0 0 0999 V2000 10.8809 -3.2343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -175,7 +175,7 @@ M SDI 10 4 -0.5000 0.0000 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 44 46 0 0 1 0 0 0 0 0999 V2000 10.2151 -5.6593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -345,7 +345,7 @@ M SDI 10 4 -0.5000 0.0000 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 44 46 0 0 1 0 0 0 0 0999 V2000 16.6707 -4.7506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -515,7 +515,7 @@ M SDI 10 4 -0.5000 0.0000 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 44 46 0 0 1 0 0 0 0 0999 V2000 10.8387 -8.2181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -685,7 +685,7 @@ M SDI 10 4 -0.5000 0.0000 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 44 46 0 0 1 0 0 0 0 0999 V2000 17.1979 -7.5681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -855,7 +855,7 @@ M SDI 10 4 -0.5000 0.0000 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 44 46 0 0 1 0 0 0 0 0999 V2000 11.9285 -10.4093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1025,7 +1025,7 @@ M SDI 10 4 -0.5000 0.0000 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 44 46 0 0 1 0 0 0 0 0999 V2000 17.9289 -9.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1195,7 +1195,7 @@ M SDI 10 4 -0.5000 0.0000 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 44 46 0 0 1 0 0 0 0 0999 V2000 10.6881 -12.6681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1365,7 +1365,7 @@ M SDI 10 4 -0.5000 0.0000 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 44 46 0 0 1 0 0 0 0 0999 V2000 18.3437 -12.5593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-nucleotides.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-nucleotides.rxn index 0d89c67364..1c37eda966 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-nucleotides.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-nucleotides.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241513 6 0 $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 46 51 0 0 1 0 0 0 0 0999 V2000 19.2414 -2.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -182,7 +182,7 @@ M SDI 10 4 -0.5476 -0.0203 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 46 51 0 0 1 0 0 0 0 0999 V2000 21.2455 -4.8068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -359,7 +359,7 @@ M SDI 10 4 -0.5476 -0.0203 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 46 51 0 0 1 0 0 0 0 0999 V2000 19.2254 -7.0132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -536,7 +536,7 @@ M SDI 10 4 -0.5476 -0.0203 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 46 51 0 0 1 0 0 0 0 0999 V2000 21.3544 -8.9794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -713,7 +713,7 @@ M SDI 10 4 -0.5476 -0.0203 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 46 51 0 0 1 0 0 0 0 0999 V2000 19.2147 -11.0632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 @@ -890,7 +890,7 @@ M SDI 10 4 -0.5476 -0.0203 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 46 51 0 0 1 0 0 0 0 0999 V2000 21.5188 -13.2794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-peptides.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-peptides.rxn index e9902584cf..7207f4fe70 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-peptides.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-peptides.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241512 9 0 $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 45 47 0 0 1 0 0 0 0 0999 V2000 10.3796 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -177,7 +177,7 @@ M SDI 10 4 0.2500 0.4330 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 45 47 0 0 1 0 0 0 0 0999 V2000 14.5287 -3.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -349,7 +349,7 @@ M SDI 10 4 0.2500 0.4330 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 45 47 0 0 1 0 0 0 0 0999 V2000 10.3681 -5.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -521,7 +521,7 @@ M SDI 10 4 0.2500 0.4330 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 45 47 0 0 1 0 0 0 0 0999 V2000 14.5237 -6.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -693,7 +693,7 @@ M SDI 10 4 0.2500 0.4330 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 45 47 0 0 1 0 0 0 0 0999 V2000 10.4241 -7.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -865,7 +865,7 @@ M SDI 10 4 0.2500 0.4330 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 45 47 0 0 1 0 0 0 0 0999 V2000 14.6320 -9.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1037,7 +1037,7 @@ M SDI 10 4 0.2500 0.4330 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 45 47 0 0 1 0 0 0 0 0999 V2000 10.4051 -10.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1209,7 +1209,7 @@ M SDI 10 4 0.2500 0.4330 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 45 47 0 0 1 0 0 0 0 0999 V2000 14.1643 -12.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1381,7 +1381,7 @@ M SDI 10 4 0.2500 0.4330 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 45 47 0 0 1 0 0 0 0 0999 V2000 10.5199 -13.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-phosphates.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-phosphates.rxn index 5975c04020..47f8f29410 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-phosphates.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-phosphates.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241512 9 0 $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 35 37 0 0 1 0 0 0 0 0999 V2000 9.9868 1.1381 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 @@ -155,7 +155,7 @@ M SDI 10 4 -0.4330 0.2500 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 35 37 0 0 1 0 0 0 0 0999 V2000 12.6473 -0.8713 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 @@ -305,7 +305,7 @@ M SDI 10 4 -0.4330 0.2500 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 35 37 0 0 1 0 0 0 0 0999 V2000 10.1442 -2.9476 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 @@ -455,7 +455,7 @@ M SDI 10 4 -0.4330 0.2500 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 35 37 0 0 1 0 0 0 0 0999 V2000 12.8647 -4.7463 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 @@ -605,7 +605,7 @@ M SDI 10 4 -0.4330 0.2500 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 35 37 0 0 1 0 0 0 0 0999 V2000 10.4288 -6.4951 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 @@ -755,7 +755,7 @@ M SDI 10 4 -0.4330 0.2500 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 35 37 0 0 1 0 0 0 0 0999 V2000 12.9694 -8.2126 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 @@ -905,7 +905,7 @@ M SDI 10 4 -0.4330 0.2500 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 35 37 0 0 1 0 0 0 0 0999 V2000 10.6624 -10.0788 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1055,7 +1055,7 @@ M SDI 10 4 -0.4330 0.2500 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 35 37 0 0 1 0 0 0 0 0999 V2000 13.1041 -11.7626 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1205,7 +1205,7 @@ M SDI 10 4 -0.4330 0.2500 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 35 37 0 0 1 0 0 0 0 0999 V2000 10.7847 -13.4788 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-sugars.rxn b/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-sugars.rxn index 33369c20b1..30c0493999 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-sugars.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V2000/unsplit-nucleotides-connected-with-sugars.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241513 8 1 $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 39 42 0 0 1 0 0 0 0 0999 V2000 1.7439 3.3018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -166,7 +166,7 @@ M SDI 10 4 -0.0726 0.4134 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 39 42 0 0 1 0 0 0 0 0999 V2000 3.3606 0.5700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -327,7 +327,7 @@ M SDI 10 4 -0.0726 0.4134 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 39 42 0 0 1 0 0 0 0 0999 V2000 8.1749 2.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -488,7 +488,7 @@ M SDI 10 4 -0.0726 0.4134 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 39 42 0 0 1 0 0 0 0 0999 V2000 7.9367 -1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -649,7 +649,7 @@ M SDI 10 4 -0.0726 0.4134 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 39 42 0 0 1 0 0 0 0 0999 V2000 1.1271 -3.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -810,7 +810,7 @@ M SDI 10 4 -0.0726 0.4134 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 39 42 0 0 1 0 0 0 0 0999 V2000 7.6139 -4.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -971,7 +971,7 @@ M SDI 10 4 -0.0726 0.4134 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 39 42 0 0 1 0 0 0 0 0999 V2000 1.5444 -6.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1132,7 +1132,7 @@ M SDI 10 4 -0.0726 0.4134 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 39 42 0 0 1 0 0 0 0 0999 V2000 6.6810 -8.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 @@ -1293,7 +1293,7 @@ M SDI 10 4 -0.0726 0.4134 0.0000 0.0000 M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415132D 39 42 0 0 1 0 0 0 0 0999 V2000 1.0592 -9.9813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/Rxn-V3000/chain-with-r-group-V3000-expected.rxn b/ketcher-autotests/tests/test-data/Rxn-V3000/chain-with-r-group-V3000-expected.rxn index ef1c464688..02ea86b9b2 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V3000/chain-with-r-group-V3000-expected.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V3000/chain-with-r-group-V3000-expected.rxn @@ -1,21 +1,21 @@ $RXN V3000 - -INDIGO- 1030241420 + -INDIGO- 1223241554 M V30 COUNTS 1 2 M V30 BEGIN REACTANT M V30 BEGIN CTAB M V30 COUNTS 9 8 0 0 0 M V30 BEGIN ATOM -M V30 1 C 4.75834 -7.75 0.0 0 -M V30 2 C 5.62434 -8.25 0.0 0 -M V30 3 C 7.35645 -8.25 0.0 0 -M V30 4 Br 8.22245 -7.75 0.0 0 -M V30 5 R# 6.49044 -7.75 0.0 0 RGROUPS=(1 8) -M V30 6 C 9.08845 -8.25 0.0 0 -M V30 7 C 9.95445 -7.75 0.0 0 -M V30 8 C 10.8206 -8.25 0.0 0 -M V30 9 C 11.6866 -7.75 0.0 0 +M V30 1 C 6.32084 -7.75 0.0 0 +M V30 2 C 7.18684 -8.25 0.0 0 +M V30 3 C 8.91895 -8.25 0.0 0 +M V30 4 Br 9.78495 -7.75 0.0 0 +M V30 5 R# 8.05294 -7.75 0.0 0 RGROUPS=(1 8) +M V30 6 C 10.6509 -8.25 0.0 0 +M V30 7 C 11.5169 -7.75 0.0 0 +M V30 8 C 12.3831 -8.25 0.0 0 +M V30 9 C 13.2491 -7.75 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 @@ -33,7 +33,7 @@ M V30 BEGIN PRODUCT M V30 BEGIN CTAB M V30 COUNTS 1 0 0 0 0 M V30 BEGIN ATOM -M V30 1 Br 16.3116 -8.0 0.0 0 +M V30 1 Br 16.2491 -8.0 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 END BOND @@ -41,12 +41,12 @@ M V30 END CTAB M V30 BEGIN CTAB M V30 COUNTS 6 5 0 0 0 M V30 BEGIN ATOM -M V30 1 C 20.3116 -7.75 0.0 0 -M V30 2 C 21.1776 -8.25 0.0 0 -M V30 3 R# 22.0436 -7.75 0.0 0 RGROUPS=(1 13) -M V30 4 C 22.9096 -8.25 0.0 0 -M V30 5 C 23.7757 -7.75 0.0 0 -M V30 6 C 24.6417 -8.25 0.0 0 +M V30 1 C 18.7491 -7.75 0.0 0 +M V30 2 C 19.6151 -8.25 0.0 0 +M V30 3 R# 20.4811 -7.75 0.0 0 RGROUPS=(1 13) +M V30 4 C 21.3471 -8.25 0.0 0 +M V30 5 C 22.2132 -7.75 0.0 0 +M V30 6 C 23.0792 -8.25 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 diff --git a/ketcher-autotests/tests/test-data/Rxn-V3000/layout-with-long-molecule-acs-style.rxn b/ketcher-autotests/tests/test-data/Rxn-V3000/layout-with-long-molecule-acs-style.rxn index 22d4437882..5dc4bf909e 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V3000/layout-with-long-molecule-acs-style.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V3000/layout-with-long-molecule-acs-style.rxn @@ -1,22 +1,22 @@ $RXN V3000 - -INDIGO- 1030241357 + -INDIGO- 1223241513 M V30 COUNTS 2 1 M V30 BEGIN REACTANT M V30 BEGIN CTAB M V30 COUNTS 10 9 0 0 0 M V30 BEGIN ATOM -M V30 1 N 20.6729 -16.9605 0.0 0 -M V30 2 C 21.5389 -17.4605 0.0 0 -M V30 3 C 22.405 -16.9605 0.0 0 -M V30 4 C 23.271 -17.4605 0.0 0 -M V30 5 C 24.137 -16.9605 0.0 0 -M V30 6 C 25.003 -17.4605 0.0 0 CFG=2 -M V30 7 N 25.003 -18.4605 0.0 0 -M V30 8 C 25.8691 -16.9605 0.0 0 -M V30 9 O 25.8691 -15.9605 0.0 0 -M V30 10 O 26.7351 -17.4605 0.0 0 +M V30 1 N 21.0187 -16.9605 0.0 0 +M V30 2 C 21.8848 -17.4605 0.0 0 +M V30 3 C 22.7508 -16.9605 0.0 0 +M V30 4 C 23.6168 -17.4605 0.0 0 +M V30 5 C 24.4828 -16.9605 0.0 0 +M V30 6 C 25.3489 -17.4605 0.0 0 CFG=2 +M V30 7 N 25.3489 -18.4605 0.0 0 +M V30 8 C 26.2149 -16.9605 0.0 0 +M V30 9 O 26.2149 -15.9605 0.0 0 +M V30 10 O 27.0809 -17.4605 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 @@ -36,14 +36,14 @@ M V30 END CTAB M V30 BEGIN CTAB M V30 COUNTS 8 8 0 0 0 M V30 BEGIN ATOM -M V30 1 N 29.4567 -17.9189 0.0 0 -M V30 2 C 29.4567 -16.9189 0.0 0 -M V30 3 C 30.3227 -18.4189 0.0 0 -M V30 4 N 30.3227 -16.4189 0.0 0 -M V30 5 O 28.5906 -16.4189 0.0 0 -M V30 6 C 31.1887 -17.9189 0.0 0 -M V30 7 C 31.1887 -16.9189 0.0 0 -M V30 8 O 32.0547 -16.4189 0.0 0 +M V30 1 N 29.6414 -17.9536 0.0 0 +M V30 2 C 29.6414 -16.9536 0.0 0 +M V30 3 C 30.5074 -18.4536 0.0 0 +M V30 4 N 30.5074 -16.4536 0.0 0 +M V30 5 O 28.7754 -16.4536 0.0 0 +M V30 6 C 31.3734 -17.9536 0.0 0 +M V30 7 C 31.3734 -16.9536 0.0 0 +M V30 8 O 32.2395 -16.4536 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 @@ -61,24 +61,24 @@ M V30 BEGIN PRODUCT M V30 BEGIN CTAB M V30 COUNTS 18 17 0 0 0 M V30 BEGIN ATOM -M V30 1 C 35.1597 -18.4605 0.0 0 -M V30 2 C 35.1597 -17.4605 0.0 0 -M V30 3 C 36.0257 -16.9605 0.0 0 -M V30 4 C 36.8917 -17.4605 0.0 0 -M V30 5 C 37.7577 -16.9605 0.0 0 -M V30 6 C 38.6238 -17.4605 0.0 0 -M V30 7 C 39.4898 -16.9605 0.0 0 -M V30 8 C 40.3558 -17.4605 0.0 0 -M V30 9 C 41.2218 -16.9605 0.0 0 -M V30 10 C 41.2218 -15.9605 0.0 0 -M V30 11 O 34.2936 -16.9605 0.0 0 -M V30 12 O 42.0879 -17.4605 0.0 0 -M V30 13 O 40.3558 -18.4605 0.0 0 -M V30 14 O 36.0257 -15.9605 0.0 0 -M V30 15 N 36.8917 -18.4605 0.0 0 -M V30 16 N 37.7577 -15.9605 0.0 0 -M V30 17 N 38.6238 -18.4605 0.0 0 -M V30 18 N 39.4898 -15.9605 0.0 0 +M V30 1 C 34.8138 -18.4605 0.0 0 +M V30 2 C 34.8138 -17.4605 0.0 0 +M V30 3 C 35.6798 -16.9605 0.0 0 +M V30 4 C 36.5459 -17.4605 0.0 0 +M V30 5 C 37.4119 -16.9605 0.0 0 +M V30 6 C 38.2779 -17.4605 0.0 0 +M V30 7 C 39.1439 -16.9605 0.0 0 +M V30 8 C 40.01 -17.4605 0.0 0 +M V30 9 C 40.876 -16.9605 0.0 0 +M V30 10 C 40.876 -15.9605 0.0 0 +M V30 11 O 33.9478 -16.9605 0.0 0 +M V30 12 O 41.742 -17.4605 0.0 0 +M V30 13 O 40.01 -18.4605 0.0 0 +M V30 14 O 35.6798 -15.9605 0.0 0 +M V30 15 N 36.5459 -18.4605 0.0 0 +M V30 16 N 37.4119 -15.9605 0.0 0 +M V30 17 N 38.2779 -18.4605 0.0 0 +M V30 18 N 39.1439 -15.9605 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 diff --git a/ketcher-autotests/tests/test-data/Rxn-V3000/r-group-V3000-expectedV3000.rxn b/ketcher-autotests/tests/test-data/Rxn-V3000/r-group-V3000-expectedV3000.rxn index 3ad5f06b75..7b8ca558d1 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V3000/r-group-V3000-expectedV3000.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V3000/r-group-V3000-expectedV3000.rxn @@ -1,16 +1,16 @@ $RXN V3000 - -INDIGO- 1030241357 + -INDIGO- 1223241512 M V30 COUNTS 1 1 M V30 BEGIN REACTANT M V30 BEGIN CTAB M V30 COUNTS 4 3 0 0 0 M V30 BEGIN ATOM -M V30 1 C 10.6555 -7.75 0.0 0 -M V30 2 R# 11.5215 -7.25 0.0 0 RGROUPS=(1 1) -M V30 3 C 9.78942 -7.25 0.0 0 -M V30 4 C 10.6555 -8.75 0.0 0 +M V30 1 C 11.468 -7.75 0.0 0 +M V30 2 R# 12.334 -7.25 0.0 0 RGROUPS=(1 1) +M V30 3 C 10.6019 -7.25 0.0 0 +M V30 4 C 11.468 -8.75 0.0 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 4 @@ -23,11 +23,11 @@ M V30 BEGIN PRODUCT M V30 BEGIN CTAB M V30 COUNTS 5 4 0 0 0 M V30 BEGIN ATOM -M V30 1 C 16.1465 -8.25 0.0 0 -M V30 2 C 17.0125 -7.75 0.0 0 -M V30 3 C 17.8786 -8.25 0.0 0 -M V30 4 C 18.7445 -7.75 0.0 0 -M V30 5 R# 19.6106 -8.25 0.0 0 RGROUPS=(1 2) +M V30 1 C 15.334 -8.25 0.0 0 +M V30 2 C 16.2 -7.75 0.0 0 +M V30 3 C 17.0661 -8.25 0.0 0 +M V30 4 C 17.932 -7.75 0.0 0 +M V30 5 R# 18.7981 -8.25 0.0 0 RGROUPS=(1 2) M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 diff --git a/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-diagonal-retrosynthetic-arrow.rxn b/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-diagonal-retrosynthetic-arrow.rxn index fc88791258..42d213fdef 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-diagonal-retrosynthetic-arrow.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-diagonal-retrosynthetic-arrow.rxn @@ -1,6 +1,6 @@ $RXN V3000 - -INDIGO- 1030241357 + -INDIGO- 1223241513 M V30 COUNTS 2 1 2 M V30 BEGIN REACTANT diff --git a/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-retrosynthetic-angel-arrows-and-plus.rxn b/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-retrosynthetic-angel-arrows-and-plus.rxn index 97dccb11e9..dcd883098e 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-retrosynthetic-angel-arrows-and-plus.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-retrosynthetic-angel-arrows-and-plus.rxn @@ -1,6 +1,6 @@ $RXN V3000 - -INDIGO- 1030241357 + -INDIGO- 1223241513 M V30 COUNTS 3 1 M V30 BEGIN REACTANT diff --git a/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-reverse-retrosynthetic-arrow-and-pluses.rxn b/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-reverse-retrosynthetic-arrow-and-pluses.rxn index e7231994c4..dbb71e39a4 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-reverse-retrosynthetic-arrow-and-pluses.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-reverse-retrosynthetic-arrow-and-pluses.rxn @@ -1,6 +1,6 @@ $RXN V3000 - -INDIGO- 1030241357 + -INDIGO- 1223241513 M V30 COUNTS 3 1 M V30 BEGIN REACTANT diff --git a/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-two-retrosynthetic-arrows.rxn b/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-two-retrosynthetic-arrows.rxn index 9f8a72fc77..079aac39eb 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-two-retrosynthetic-arrows.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-two-retrosynthetic-arrows.rxn @@ -1,6 +1,6 @@ $RXN V3000 - -INDIGO- 1030241357 + -INDIGO- 1223241513 M V30 COUNTS 2 2 M V30 BEGIN REACTANT diff --git a/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-vertical-retrosynthetic-arrow.rxn b/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-vertical-retrosynthetic-arrow.rxn index 6b3dcb8b53..9aa8ce4c49 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-vertical-retrosynthetic-arrow.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V3000/schema-with-vertical-retrosynthetic-arrow.rxn @@ -1,6 +1,6 @@ $RXN V3000 - -INDIGO- 1030241357 + -INDIGO- 1223241513 M V30 COUNTS 1 1 2 M V30 BEGIN REACTANT diff --git a/ketcher-autotests/tests/test-data/Rxn-V3000/simple-schema-with-retrosynthetic-arrow.rxn b/ketcher-autotests/tests/test-data/Rxn-V3000/simple-schema-with-retrosynthetic-arrow.rxn index c4f4873179..e36e8af347 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V3000/simple-schema-with-retrosynthetic-arrow.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V3000/simple-schema-with-retrosynthetic-arrow.rxn @@ -1,6 +1,6 @@ $RXN V3000 - -INDIGO- 1030241357 + -INDIGO- 1223241513 M V30 COUNTS 1 1 M V30 BEGIN REACTANT diff --git a/ketcher-autotests/tests/test-data/Rxn-V3000/structure-with-two-reaction-arrows-saved.rxn b/ketcher-autotests/tests/test-data/Rxn-V3000/structure-with-two-reaction-arrows-saved.rxn index 2e54b00104..9425db920a 100644 --- a/ketcher-autotests/tests/test-data/Rxn-V3000/structure-with-two-reaction-arrows-saved.rxn +++ b/ketcher-autotests/tests/test-data/Rxn-V3000/structure-with-two-reaction-arrows-saved.rxn @@ -1,11 +1,11 @@ $RXN - -INDIGO- 1030241357 + -INDIGO- 1223241512 1 1 $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 6 6 0 0 0 0 0 0 0 0999 V2000 13.8348 -7.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -23,7 +23,7 @@ $MOL M END $MOL - -INDIGO-10302413572D + -INDIGO-12232415122D 6 6 0 0 0 0 0 0 0 0999 V2000 13.8348 -2.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/SDF/Query-Feature/All Atom Query features together-expected.sdf b/ketcher-autotests/tests/test-data/SDF/Query-Feature/All Atom Query features together-expected.sdf index a61a970cd4..b57c220982 100644 --- a/ketcher-autotests/tests/test-data/SDF/Query-Feature/All Atom Query features together-expected.sdf +++ b/ketcher-autotests/tests/test-data/SDF/Query-Feature/All Atom Query features together-expected.sdf @@ -1,73 +1,302 @@ - -INDIGO-03052418062D + -INDIGO-12232415332D - 72 72 0 0 0 0 0 0 0 0999 V2000 + 6 6 0 0 0 0 0 0 0 0999 V2000 1.8823 -5.4948 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 3.6126 -5.4943 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 2.7491 -4.9946 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 3.6126 -6.4952 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 1.8823 -6.4997 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 2.7513 -6.9947 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M UNS 6 1 1 2 1 3 1 4 1 5 1 6 1 +M SUB 6 1 -2 2 -2 3 -2 4 -2 5 -2 6 -2 +M RBC 6 1 -2 2 -2 3 -2 4 -2 5 -2 6 -2 +M MRV SMA 1 [#6;h0X0R0r0a] +M MRV SMA 2 [#6;h0X0R0r0a] +M MRV SMA 3 [#6;h0X0R0r0a] +M MRV SMA 4 [#6;h0X0R0r0a] +M MRV SMA 5 [#6;h0X0R0r0a] +M MRV SMA 6 [#6;h0X0R0r0a] +M END +$$$$ + + -INDIGO-12232415332D + + 6 6 0 0 0 0 0 0 0 0999 V2000 6.6656 -5.5985 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 8.3959 -5.5980 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 7.5324 -5.0983 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 8.3959 -6.5989 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 6.6656 -6.6034 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 7.5346 -7.0984 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M UNS 6 1 1 2 1 3 1 4 1 5 1 6 1 +M SUB 6 1 -1 2 -1 3 -1 4 -1 5 -1 6 -1 +M RBC 6 1 -1 2 -1 3 -1 4 -1 5 -1 6 -1 +M MRV SMA 1 [#6;h1X1R1r1A] +M MRV SMA 2 [#6;h1X1R1r1A] +M MRV SMA 3 [#6;h1X1R1r1A] +M MRV SMA 4 [#6;h1X1R1r1A] +M MRV SMA 5 [#6;h1X1R1r1A] +M MRV SMA 6 [#6;h1X1R1r1A] +M END +$$$$ + + -INDIGO-12232415332D + + 6 6 0 0 0 0 0 0 0 0999 V2000 11.6934 -5.5707 0.0000 C 0 0 0 3 0 0 0 0 0 0 0 0 13.4237 -5.5702 0.0000 C 0 0 0 3 0 0 0 0 0 0 0 0 12.5602 -5.0706 0.0000 C 0 0 0 3 0 0 0 0 0 0 0 0 13.4237 -6.5711 0.0000 C 0 0 0 3 0 0 0 0 0 0 0 0 11.6934 -6.5756 0.0000 C 0 0 0 3 0 0 0 0 0 0 0 0 12.5624 -7.0706 0.0000 C 0 0 0 3 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M UNS 6 1 1 2 1 3 1 4 1 5 1 6 1 +M SUB 6 1 1 2 1 3 1 4 1 5 1 6 1 +M RBC 6 1 2 2 2 3 2 4 2 5 2 6 2 +M MRV SMA 1 [#6;h2X2R2r2A] +M MRV SMA 2 [#6;h2X2R2r2A] +M MRV SMA 3 [#6;h2X2R2r2A] +M MRV SMA 4 [#6;h2X2R2r2A] +M MRV SMA 5 [#6;h2X2R2r2A] +M MRV SMA 6 [#6;h2X2R2r2A] +M END +$$$$ + + -INDIGO-12232415332D + + 6 6 0 0 0 0 0 0 0 0999 V2000 16.3601 -5.5707 0.0000 C 0 0 0 4 0 0 0 0 0 0 0 0 18.0904 -5.5702 0.0000 C 0 0 0 4 0 0 0 0 0 0 0 0 17.2269 -5.0706 0.0000 C 0 0 0 4 0 0 0 0 0 0 0 0 18.0904 -6.5711 0.0000 C 0 0 0 4 0 0 0 0 0 0 0 0 16.3601 -6.5756 0.0000 C 0 0 0 4 0 0 0 0 0 0 0 0 17.2290 -7.0706 0.0000 C 0 0 0 4 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M UNS 6 1 1 2 1 3 1 4 1 5 1 6 1 +M SUB 6 1 2 2 2 3 2 4 2 5 2 6 2 +M RBC 6 1 3 2 3 3 3 4 3 5 3 6 3 +M MRV SMA 1 [#6;h3X3R3r3A] +M MRV SMA 2 [#6;h3X3R3r3A] +M MRV SMA 3 [#6;h3X3R3r3A] +M MRV SMA 4 [#6;h3X3R3r3A] +M MRV SMA 5 [#6;h3X3R3r3A] +M MRV SMA 6 [#6;h3X3R3r3A] +M END +$$$$ + + -INDIGO-12232415332D + + 6 6 0 0 0 0 0 0 0 0999 V2000 21.0545 -5.5985 0.0000 C 0 0 0 5 0 0 0 0 0 0 0 0 22.7848 -5.5980 0.0000 C 0 0 0 5 0 0 0 0 0 0 0 0 21.9213 -5.0983 0.0000 C 0 0 0 5 0 0 0 0 0 0 0 0 22.7848 -6.5989 0.0000 C 0 0 0 5 0 0 0 0 0 0 0 0 21.0545 -6.6034 0.0000 C 0 0 0 5 0 0 0 0 0 0 0 0 21.9235 -7.0984 0.0000 C 0 0 0 5 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M UNS 6 1 1 2 1 3 1 4 1 5 1 6 1 +M SUB 6 1 3 2 3 3 3 4 3 5 3 6 3 +M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 +M MRV SMA 1 [#6;h4X4R4r4A] +M MRV SMA 2 [#6;h4X4R4r4A] +M MRV SMA 3 [#6;h4X4R4r4A] +M MRV SMA 4 [#6;h4X4R4r4A] +M MRV SMA 5 [#6;h4X4R4r4A] +M MRV SMA 6 [#6;h4X4R4r4A] +M END +$$$$ + + -INDIGO-12232415332D + + 6 6 0 0 0 0 0 0 0 0999 V2000 25.6934 -5.5985 0.0000 C 0 0 0 5 0 0 0 0 0 0 0 0 27.4237 -5.5980 0.0000 C 0 0 0 5 0 0 0 0 0 0 0 0 26.5602 -5.0983 0.0000 C 0 0 0 5 0 0 0 0 0 0 0 0 27.4237 -6.5989 0.0000 C 0 0 0 5 0 0 0 0 0 0 0 0 25.6934 -6.6034 0.0000 C 0 0 0 5 0 0 0 0 0 0 0 0 26.5624 -7.0984 0.0000 C 0 0 0 5 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M UNS 6 1 1 2 1 3 1 4 1 5 1 6 1 +M SUB 6 1 3 2 3 3 3 4 3 5 3 6 3 +M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 +M MRV SMA 1 [#6;h4X4R4r4A] +M MRV SMA 2 [#6;h4X4R4r4A] +M MRV SMA 3 [#6;h4X4R4r4A] +M MRV SMA 4 [#6;h4X4R4r4A] +M MRV SMA 5 [#6;h4X4R4r4A] +M MRV SMA 6 [#6;h4X4R4r4A] +M END +$$$$ + + -INDIGO-12232415332D + + 6 6 0 0 0 0 0 0 0 0999 V2000 30.4448 -5.6054 0.0000 C 0 0 0 5 0 0 0 0 0 0 0 0 32.1751 -5.6049 0.0000 C 0 0 0 6 0 0 0 0 0 0 0 0 31.3116 -5.1053 0.0000 C 0 0 0 6 0 0 0 0 0 0 0 0 32.1751 -6.6059 0.0000 C 0 0 0 6 0 0 0 0 0 0 0 0 30.4448 -6.6103 0.0000 C 0 0 0 6 0 0 0 0 0 0 0 0 31.3138 -7.1054 0.0000 C 0 0 0 6 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M UNS 6 1 1 2 1 3 1 4 1 5 1 6 1 +M SUB 6 1 4 2 4 3 4 4 4 5 4 6 4 +M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 +M MRV SMA 1 [#6;h5X5R5r5A] +M MRV SMA 2 [#6;h5X5R5r5A] +M MRV SMA 3 [#6;h5X5R5r5A] +M MRV SMA 4 [#6;h5X5R5r5A] +M MRV SMA 5 [#6;h5X5R5r5A] +M MRV SMA 6 [#6;h5X5R5r5A] +M END +$$$$ + + -INDIGO-12232415332D + + 6 6 0 0 0 0 0 0 0 0999 V2000 4.0198 -9.2804 0.0000 C 0 0 0 7 0 0 0 0 0 0 0 0 5.7501 -9.2799 0.0000 C 0 0 0 7 0 0 0 0 0 0 0 0 4.8866 -8.7803 0.0000 C 0 0 0 7 0 0 0 0 0 0 0 0 5.7501 -10.2809 0.0000 C 0 0 0 7 0 0 0 0 0 0 0 0 4.0198 -10.2853 0.0000 C 0 0 0 7 0 0 0 0 0 0 0 0 4.8888 -10.7804 0.0000 C 0 0 0 7 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M UNS 6 1 1 2 1 3 1 4 1 5 1 6 1 +M SUB 6 1 5 2 5 3 5 4 5 5 5 6 5 +M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 +M MRV SMA 1 [#6;h6X6R6r6A] +M MRV SMA 2 [#6;h6X6R6r6A] +M MRV SMA 3 [#6;h6X6R6r6A] +M MRV SMA 4 [#6;h6X6R6r6A] +M MRV SMA 5 [#6;h6X6R6r6A] +M MRV SMA 6 [#6;h6X6R6r6A] +M END +$$$$ + + -INDIGO-12232415332D + + 6 6 0 0 0 0 0 0 0 0999 V2000 9.4698 -9.3054 0.0000 C 0 0 0 8 0 0 0 0 0 0 0 0 11.2001 -9.3049 0.0000 C 0 0 0 8 0 0 0 0 0 0 0 0 10.3366 -8.8053 0.0000 C 0 0 0 8 0 0 0 0 0 0 0 0 11.2001 -10.3059 0.0000 C 0 0 0 8 0 0 0 0 0 0 0 0 9.4698 -10.3103 0.0000 C 0 0 0 8 0 0 0 0 0 0 0 0 10.3388 -10.8054 0.0000 C 0 0 0 8 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M UNS 6 1 1 2 1 3 1 4 1 5 1 6 1 +M SUB 6 1 6 2 6 3 6 4 6 5 6 6 6 +M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 +M MRV SMA 1 [#6;h7X7R7r7A] +M MRV SMA 2 [#6;h7X7R7r7A] +M MRV SMA 3 [#6;h7X7R7r7A] +M MRV SMA 4 [#6;h7X7R7r7A] +M MRV SMA 5 [#6;h7X7R7r7A] +M MRV SMA 6 [#6;h7X7R7r7A] +M END +$$$$ + + -INDIGO-12232415332D + + 6 6 0 0 0 0 0 0 0 0999 V2000 14.5698 -9.3554 0.0000 C 0 0 0 9 0 0 0 0 0 0 0 0 16.3001 -9.3549 0.0000 C 0 0 0 9 0 0 0 0 0 0 0 0 15.4366 -8.8553 0.0000 C 0 0 0 9 0 0 0 0 0 0 0 0 16.3001 -10.3559 0.0000 C 0 0 0 9 0 0 0 0 0 0 0 0 14.5698 -10.3603 0.0000 C 0 0 0 9 0 0 0 0 0 0 0 0 15.4388 -10.8554 0.0000 C 0 0 0 9 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M UNS 6 1 1 2 1 3 1 4 1 5 1 6 1 +M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 +M MRV SMA 1 [#6;h8X8R8r8A] +M MRV SMA 2 [#6;h8X8R8r8A] +M MRV SMA 3 [#6;h8X8R8r8A] +M MRV SMA 4 [#6;h8X8R8r8A] +M MRV SMA 5 [#6;h8X8R8r8A] +M MRV SMA 6 [#6;h8X8R8r8A] +M END +$$$$ + + -INDIGO-12232415332D + + 6 6 0 0 0 0 0 0 0 0999 V2000 19.9448 -9.4054 0.0000 C 0 0 0 10 0 0 0 0 0 0 0 0 21.6751 -9.4049 0.0000 C 0 0 0 10 0 0 0 0 0 0 0 0 20.8116 -8.9053 0.0000 C 0 0 0 10 0 0 0 0 0 0 0 0 21.6751 -10.4059 0.0000 C 0 0 0 10 0 0 0 0 0 0 0 0 19.9448 -10.4103 0.0000 C 0 0 0 10 0 0 0 0 0 0 0 0 20.8138 -10.9054 0.0000 C 0 0 0 10 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M UNS 6 1 1 2 1 3 1 4 1 5 1 6 1 +M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 +M MRV SMA 1 [#6;h9X9R9r9A] +M MRV SMA 2 [#6;h9X9R9r9A] +M MRV SMA 3 [#6;h9X9R9r9A] +M MRV SMA 4 [#6;h9X9R9r9A] +M MRV SMA 5 [#6;h9X9R9r9A] +M MRV SMA 6 [#6;h9X9R9r9A] +M END +$$$$ + + -INDIGO-12232415332D + + 6 6 0 0 0 0 0 0 0 0999 V2000 24.9948 -9.4554 0.0000 C 0 0 0 10 0 0 0 0 0 0 0 0 26.7251 -9.4549 0.0000 C 0 0 0 10 0 0 0 0 0 0 0 0 25.8616 -8.9553 0.0000 C 0 0 0 10 0 0 0 0 0 0 0 0 @@ -80,167 +309,13 @@ 6 4 1 0 0 0 0 4 2 2 0 0 0 0 2 3 1 0 0 0 0 - 9 7 2 0 0 0 0 - 7 11 1 0 0 0 0 - 11 12 2 0 0 0 0 - 12 10 1 0 0 0 0 - 10 8 2 0 0 0 0 - 8 9 1 0 0 0 0 - 15 13 2 0 0 0 0 - 13 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 16 1 0 0 0 0 - 16 14 2 0 0 0 0 - 14 15 1 0 0 0 0 - 21 19 2 0 0 0 0 - 19 23 1 0 0 0 0 - 23 24 2 0 0 0 0 - 24 22 1 0 0 0 0 - 22 20 2 0 0 0 0 - 20 21 1 0 0 0 0 - 27 25 2 0 0 0 0 - 25 29 1 0 0 0 0 - 29 30 2 0 0 0 0 - 30 28 1 0 0 0 0 - 28 26 2 0 0 0 0 - 26 27 1 0 0 0 0 - 33 31 2 0 0 0 0 - 31 35 1 0 0 0 0 - 35 36 2 0 0 0 0 - 36 34 1 0 0 0 0 - 34 32 2 0 0 0 0 - 32 33 1 0 0 0 0 - 39 37 2 0 0 0 0 - 37 41 1 0 0 0 0 - 41 42 2 0 0 0 0 - 42 40 1 0 0 0 0 - 40 38 2 0 0 0 0 - 38 39 1 0 0 0 0 - 45 43 2 0 0 0 0 - 43 47 1 0 0 0 0 - 47 48 2 0 0 0 0 - 48 46 1 0 0 0 0 - 46 44 2 0 0 0 0 - 44 45 1 0 0 0 0 - 51 49 2 0 0 0 0 - 49 53 1 0 0 0 0 - 53 54 2 0 0 0 0 - 54 52 1 0 0 0 0 - 52 50 2 0 0 0 0 - 50 51 1 0 0 0 0 - 57 55 2 0 0 0 0 - 55 59 1 0 0 0 0 - 59 60 2 0 0 0 0 - 60 58 1 0 0 0 0 - 58 56 2 0 0 0 0 - 56 57 1 0 0 0 0 - 63 61 2 0 0 0 0 - 61 65 1 0 0 0 0 - 65 66 2 0 0 0 0 - 66 64 1 0 0 0 0 - 64 62 2 0 0 0 0 - 62 63 1 0 0 0 0 - 69 67 2 0 0 0 0 - 67 71 1 0 0 0 0 - 71 72 2 0 0 0 0 - 72 70 1 0 0 0 0 - 70 68 2 0 0 0 0 - 68 69 1 0 0 0 0 -M UNS 8 1 1 2 1 3 1 4 1 5 1 6 1 7 1 8 1 -M UNS 8 9 1 10 1 11 1 12 1 13 1 14 1 15 1 16 1 -M UNS 8 17 1 18 1 19 1 20 1 21 1 22 1 23 1 24 1 -M UNS 8 25 1 26 1 27 1 28 1 29 1 30 1 31 1 32 1 -M UNS 8 33 1 34 1 35 1 36 1 37 1 38 1 39 1 40 1 -M UNS 8 41 1 42 1 43 1 44 1 45 1 46 1 47 1 48 1 -M UNS 8 49 1 50 1 51 1 52 1 53 1 54 1 55 1 56 1 -M UNS 8 57 1 58 1 59 1 60 1 61 1 62 1 63 1 64 1 -M UNS 8 65 1 66 1 67 1 68 1 69 1 70 1 71 1 72 1 -M SUB 8 1 -2 2 -2 3 -2 4 -2 5 -2 6 -2 7 -1 8 -1 -M SUB 8 9 -1 10 -1 11 -1 12 -1 13 1 14 1 15 1 16 1 -M SUB 8 17 1 18 1 19 2 20 2 21 2 22 2 23 2 24 2 -M SUB 8 25 3 26 3 27 3 28 3 29 3 30 3 31 3 32 3 -M SUB 8 33 3 34 3 35 3 36 3 37 4 38 4 39 4 40 4 -M SUB 8 41 4 42 4 43 5 44 5 45 5 46 5 47 5 48 5 -M SUB 6 49 6 50 6 51 6 52 6 53 6 54 6 -M RBC 8 1 -2 2 -2 3 -2 4 -2 5 -2 6 -2 7 -1 8 -1 -M RBC 8 9 -1 10 -1 11 -1 12 -1 13 2 14 2 15 2 16 2 -M RBC 8 17 2 18 2 19 3 20 3 21 3 22 3 23 3 24 3 -M RBC 8 25 4 26 4 27 4 28 4 29 4 30 4 31 4 32 4 -M RBC 8 33 4 34 4 35 4 36 4 37 4 38 4 39 4 40 4 -M RBC 8 41 4 42 4 43 4 44 4 45 4 46 4 47 4 48 4 -M RBC 8 49 4 50 4 51 4 52 4 53 4 54 4 55 4 56 4 -M RBC 8 57 4 58 4 59 4 60 4 61 4 62 4 63 4 64 4 -M RBC 8 65 4 66 4 67 4 68 4 69 4 70 4 71 4 72 4 -M MRV SMA 1 [#6;h0X0R0r0a] -M MRV SMA 2 [#6;h0X0R0r0a] -M MRV SMA 3 [#6;h0X0R0r0a] -M MRV SMA 4 [#6;h0X0R0r0a] -M MRV SMA 5 [#6;h0X0R0r0a] -M MRV SMA 6 [#6;h0X0R0r0a] -M MRV SMA 7 [#6;h1X1R1r1A] -M MRV SMA 8 [#6;h1X1R1r1A] -M MRV SMA 9 [#6;h1X1R1r1A] -M MRV SMA 10 [#6;h1X1R1r1A] -M MRV SMA 11 [#6;h1X1R1r1A] -M MRV SMA 12 [#6;h1X1R1r1A] -M MRV SMA 13 [#6;h2X2R2r2A] -M MRV SMA 14 [#6;h2X2R2r2A] -M MRV SMA 15 [#6;h2X2R2r2A] -M MRV SMA 16 [#6;h2X2R2r2A] -M MRV SMA 17 [#6;h2X2R2r2A] -M MRV SMA 18 [#6;h2X2R2r2A] -M MRV SMA 19 [#6;h3X3R3r3A] -M MRV SMA 20 [#6;h3X3R3r3A] -M MRV SMA 21 [#6;h3X3R3r3A] -M MRV SMA 22 [#6;h3X3R3r3A] -M MRV SMA 23 [#6;h3X3R3r3A] -M MRV SMA 24 [#6;h3X3R3r3A] -M MRV SMA 25 [#6;h4X4R4r4A] -M MRV SMA 26 [#6;h4X4R4r4A] -M MRV SMA 27 [#6;h4X4R4r4A] -M MRV SMA 28 [#6;h4X4R4r4A] -M MRV SMA 29 [#6;h4X4R4r4A] -M MRV SMA 30 [#6;h4X4R4r4A] -M MRV SMA 31 [#6;h4X4R4r4A] -M MRV SMA 32 [#6;h4X4R4r4A] -M MRV SMA 33 [#6;h4X4R4r4A] -M MRV SMA 34 [#6;h4X4R4r4A] -M MRV SMA 35 [#6;h4X4R4r4A] -M MRV SMA 36 [#6;h4X4R4r4A] -M MRV SMA 37 [#6;h5X5R5r5A] -M MRV SMA 38 [#6;h5X5R5r5A] -M MRV SMA 39 [#6;h5X5R5r5A] -M MRV SMA 40 [#6;h5X5R5r5A] -M MRV SMA 41 [#6;h5X5R5r5A] -M MRV SMA 42 [#6;h5X5R5r5A] -M MRV SMA 43 [#6;h6X6R6r6A] -M MRV SMA 44 [#6;h6X6R6r6A] -M MRV SMA 45 [#6;h6X6R6r6A] -M MRV SMA 46 [#6;h6X6R6r6A] -M MRV SMA 47 [#6;h6X6R6r6A] -M MRV SMA 48 [#6;h6X6R6r6A] -M MRV SMA 49 [#6;h7X7R7r7A] -M MRV SMA 50 [#6;h7X7R7r7A] -M MRV SMA 51 [#6;h7X7R7r7A] -M MRV SMA 52 [#6;h7X7R7r7A] -M MRV SMA 53 [#6;h7X7R7r7A] -M MRV SMA 54 [#6;h7X7R7r7A] -M MRV SMA 55 [#6;h8X8R8r8A] -M MRV SMA 56 [#6;h8X8R8r8A] -M MRV SMA 57 [#6;h8X8R8r8A] -M MRV SMA 58 [#6;h8X8R8r8A] -M MRV SMA 59 [#6;h8X8R8r8A] -M MRV SMA 60 [#6;h8X8R8r8A] -M MRV SMA 61 [#6;h9X9R9r9A] -M MRV SMA 62 [#6;h9X9R9r9A] -M MRV SMA 63 [#6;h9X9R9r9A] -M MRV SMA 64 [#6;h9X9R9r9A] -M MRV SMA 65 [#6;h9X9R9r9A] -M MRV SMA 66 [#6;h9X9R9r9A] -M MRV SMA 67 [#6;h9X9R9r9A] -M MRV SMA 68 [#6;h9X9R9r9A] -M MRV SMA 69 [#6;h9X9R9r9A] -M MRV SMA 70 [#6;h9X9R9r9A] -M MRV SMA 71 [#6;h9X9R9r9A] -M MRV SMA 72 [#6;h9X9R9r9A] +M UNS 6 1 1 2 1 3 1 4 1 5 1 6 1 +M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 +M MRV SMA 1 [#6;h9X9R9r9A] +M MRV SMA 2 [#6;h9X9R9r9A] +M MRV SMA 3 [#6;h9X9R9r9A] +M MRV SMA 4 [#6;h9X9R9r9A] +M MRV SMA 5 [#6;h9X9R9r9A] +M MRV SMA 6 [#6;h9X9R9r9A] M END +$$$$ diff --git a/ketcher-autotests/tests/test-data/SDF/Query-Feature/Aromaticity-expected.sdf b/ketcher-autotests/tests/test-data/SDF/Query-Feature/Aromaticity-expected.sdf index 9e2fab1d41..a2b93468d9 100644 --- a/ketcher-autotests/tests/test-data/SDF/Query-Feature/Aromaticity-expected.sdf +++ b/ketcher-autotests/tests/test-data/SDF/Query-Feature/Aromaticity-expected.sdf @@ -1,5 +1,5 @@ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 13.7238 -7.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -23,7 +23,7 @@ M MRV SMA 6 [#6;a] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 16.8738 -7.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/SDF/Query-Feature/Chirality-expected.sdf b/ketcher-autotests/tests/test-data/SDF/Query-Feature/Chirality-expected.sdf index e95d8ea597..31bce8a4f8 100644 --- a/ketcher-autotests/tests/test-data/SDF/Query-Feature/Chirality-expected.sdf +++ b/ketcher-autotests/tests/test-data/SDF/Query-Feature/Chirality-expected.sdf @@ -1,5 +1,5 @@ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 13.0463 -7.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -17,7 +17,7 @@ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 16.4673 -7.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/SDF/Query-Feature/Connectivity-expected.sdf b/ketcher-autotests/tests/test-data/SDF/Query-Feature/Connectivity-expected.sdf index 72f28a21cb..092d0e9f74 100644 --- a/ketcher-autotests/tests/test-data/SDF/Query-Feature/Connectivity-expected.sdf +++ b/ketcher-autotests/tests/test-data/SDF/Query-Feature/Connectivity-expected.sdf @@ -1,61 +1,223 @@ - -INDIGO-03052418052D + -INDIGO-12232415322D - 60 60 0 0 0 0 0 0 0 0999 V2000 + 6 6 0 0 0 0 0 0 0 0999 V2000 -0.8823 -7.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -7.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 -6.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -8.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -8.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 -8.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M MRV SMA 1 [#6;X0] +M MRV SMA 2 [#6;X0] +M MRV SMA 3 [#6;X0] +M MRV SMA 4 [#6;X0] +M MRV SMA 5 [#6;X0] +M MRV SMA 6 [#6;X0] +M END +$$$$ + + -INDIGO-12232415322D + + 6 6 0 0 0 0 0 0 0 0999 V2000 2.3177 -7.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 -7.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 -8.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 -8.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1866 -8.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M MRV SMA 1 [#6;X1] +M MRV SMA 2 [#6;X1] +M MRV SMA 3 [#6;X1] +M MRV SMA 4 [#6;X1] +M MRV SMA 5 [#6;X1] +M MRV SMA 6 [#6;X1] +M END +$$$$ + + -INDIGO-12232415322D + + 6 6 0 0 0 0 0 0 0 0999 V2000 7.5480 -8.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8177 -8.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6812 -8.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8177 -7.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5480 -7.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6790 -6.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M MRV SMA 1 [#6;X2] +M MRV SMA 2 [#6;X2] +M MRV SMA 3 [#6;X2] +M MRV SMA 4 [#6;X2] +M MRV SMA 5 [#6;X2] +M MRV SMA 6 [#6;X2] +M END +$$$$ + + -INDIGO-12232415322D + + 6 6 0 0 0 0 0 0 0 0999 V2000 9.2677 -7.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9980 -7.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1345 -6.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9980 -8.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2677 -8.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1366 -8.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M MRV SMA 1 [#6;X3] +M MRV SMA 2 [#6;X3] +M MRV SMA 3 [#6;X3] +M MRV SMA 4 [#6;X3] +M MRV SMA 5 [#6;X3] +M MRV SMA 6 [#6;X3] +M END +$$$$ + + -INDIGO-12232415322D + + 6 6 0 0 0 0 0 0 0 0999 V2000 12.7177 -7.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4480 -7.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5845 -6.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4480 -8.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7177 -8.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5866 -8.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M MRV SMA 1 [#6;X4] +M MRV SMA 2 [#6;X4] +M MRV SMA 3 [#6;X4] +M MRV SMA 4 [#6;X4] +M MRV SMA 5 [#6;X4] +M MRV SMA 6 [#6;X4] +M END +$$$$ + + -INDIGO-12232415322D + + 6 6 0 0 0 0 0 0 0 0999 V2000 16.2177 -7.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9480 -7.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0845 -6.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9480 -8.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2177 -8.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0866 -8.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M MRV SMA 1 [#6;X5] +M MRV SMA 2 [#6;X5] +M MRV SMA 3 [#6;X5] +M MRV SMA 4 [#6;X5] +M MRV SMA 5 [#6;X5] +M MRV SMA 6 [#6;X5] +M END +$$$$ + + -INDIGO-12232415322D + + 6 6 0 0 0 0 0 0 0 0999 V2000 19.7927 -7.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5230 -7.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6595 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5230 -8.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7927 -8.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6616 -9.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M MRV SMA 1 [#6;X6] +M MRV SMA 2 [#6;X6] +M MRV SMA 3 [#6;X6] +M MRV SMA 4 [#6;X6] +M MRV SMA 5 [#6;X6] +M MRV SMA 6 [#6;X6] +M END +$$$$ + + -INDIGO-12232415322D + + 6 6 0 0 0 0 0 0 0 0999 V2000 25.0480 -8.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3177 -8.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1812 -9.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3177 -7.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0480 -7.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1790 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M MRV SMA 1 [#6;X7] +M MRV SMA 2 [#6;X7] +M MRV SMA 3 [#6;X7] +M MRV SMA 4 [#6;X7] +M MRV SMA 5 [#6;X7] +M MRV SMA 6 [#6;X7] +M END +$$$$ + + -INDIGO-12232415322D + + 6 6 0 0 0 0 0 0 0 0999 V2000 27.0927 -7.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8230 -7.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9595 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8230 -8.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0927 -8.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9616 -9.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3 1 2 0 0 0 0 + 1 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 4 1 0 0 0 0 + 4 2 2 0 0 0 0 + 2 3 1 0 0 0 0 +M MRV SMA 1 [#6;X8] +M MRV SMA 2 [#6;X8] +M MRV SMA 3 [#6;X8] +M MRV SMA 4 [#6;X8] +M MRV SMA 5 [#6;X8] +M MRV SMA 6 [#6;X8] +M END +$$$$ + + -INDIGO-12232415322D + + 6 6 0 0 0 0 0 0 0 0999 V2000 30.8427 -7.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5730 -7.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7095 -7.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -68,118 +230,11 @@ 6 4 1 0 0 0 0 4 2 2 0 0 0 0 2 3 1 0 0 0 0 - 9 7 2 0 0 0 0 - 7 11 1 0 0 0 0 - 11 12 2 0 0 0 0 - 12 10 1 0 0 0 0 - 10 8 2 0 0 0 0 - 8 9 1 0 0 0 0 - 15 13 2 0 0 0 0 - 13 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 16 1 0 0 0 0 - 16 14 2 0 0 0 0 - 14 15 1 0 0 0 0 - 21 19 2 0 0 0 0 - 19 23 1 0 0 0 0 - 23 24 2 0 0 0 0 - 24 22 1 0 0 0 0 - 22 20 2 0 0 0 0 - 20 21 1 0 0 0 0 - 27 25 2 0 0 0 0 - 25 29 1 0 0 0 0 - 29 30 2 0 0 0 0 - 30 28 1 0 0 0 0 - 28 26 2 0 0 0 0 - 26 27 1 0 0 0 0 - 33 31 2 0 0 0 0 - 31 35 1 0 0 0 0 - 35 36 2 0 0 0 0 - 36 34 1 0 0 0 0 - 34 32 2 0 0 0 0 - 32 33 1 0 0 0 0 - 39 37 2 0 0 0 0 - 37 41 1 0 0 0 0 - 41 42 2 0 0 0 0 - 42 40 1 0 0 0 0 - 40 38 2 0 0 0 0 - 38 39 1 0 0 0 0 - 45 43 2 0 0 0 0 - 43 47 1 0 0 0 0 - 47 48 2 0 0 0 0 - 48 46 1 0 0 0 0 - 46 44 2 0 0 0 0 - 44 45 1 0 0 0 0 - 51 49 2 0 0 0 0 - 49 53 1 0 0 0 0 - 53 54 2 0 0 0 0 - 54 52 1 0 0 0 0 - 52 50 2 0 0 0 0 - 50 51 1 0 0 0 0 - 57 55 2 0 0 0 0 - 55 59 1 0 0 0 0 - 59 60 2 0 0 0 0 - 60 58 1 0 0 0 0 - 58 56 2 0 0 0 0 - 56 57 1 0 0 0 0 -M MRV SMA 1 [#6;X0] -M MRV SMA 2 [#6;X0] -M MRV SMA 3 [#6;X0] -M MRV SMA 4 [#6;X0] -M MRV SMA 5 [#6;X0] -M MRV SMA 6 [#6;X0] -M MRV SMA 7 [#6;X1] -M MRV SMA 8 [#6;X1] -M MRV SMA 9 [#6;X1] -M MRV SMA 10 [#6;X1] -M MRV SMA 11 [#6;X1] -M MRV SMA 12 [#6;X1] -M MRV SMA 13 [#6;X2] -M MRV SMA 14 [#6;X2] -M MRV SMA 15 [#6;X2] -M MRV SMA 16 [#6;X2] -M MRV SMA 17 [#6;X2] -M MRV SMA 18 [#6;X2] -M MRV SMA 19 [#6;X3] -M MRV SMA 20 [#6;X3] -M MRV SMA 21 [#6;X3] -M MRV SMA 22 [#6;X3] -M MRV SMA 23 [#6;X3] -M MRV SMA 24 [#6;X3] -M MRV SMA 25 [#6;X4] -M MRV SMA 26 [#6;X4] -M MRV SMA 27 [#6;X4] -M MRV SMA 28 [#6;X4] -M MRV SMA 29 [#6;X4] -M MRV SMA 30 [#6;X4] -M MRV SMA 31 [#6;X5] -M MRV SMA 32 [#6;X5] -M MRV SMA 33 [#6;X5] -M MRV SMA 34 [#6;X5] -M MRV SMA 35 [#6;X5] -M MRV SMA 36 [#6;X5] -M MRV SMA 37 [#6;X6] -M MRV SMA 38 [#6;X6] -M MRV SMA 39 [#6;X6] -M MRV SMA 40 [#6;X6] -M MRV SMA 41 [#6;X6] -M MRV SMA 42 [#6;X6] -M MRV SMA 43 [#6;X7] -M MRV SMA 44 [#6;X7] -M MRV SMA 45 [#6;X7] -M MRV SMA 46 [#6;X7] -M MRV SMA 47 [#6;X7] -M MRV SMA 48 [#6;X7] -M MRV SMA 49 [#6;X8] -M MRV SMA 50 [#6;X8] -M MRV SMA 51 [#6;X8] -M MRV SMA 52 [#6;X8] -M MRV SMA 53 [#6;X8] -M MRV SMA 54 [#6;X8] -M MRV SMA 55 [#6;X9] -M MRV SMA 56 [#6;X9] -M MRV SMA 57 [#6;X9] -M MRV SMA 58 [#6;X9] -M MRV SMA 59 [#6;X9] -M MRV SMA 60 [#6;X9] +M MRV SMA 1 [#6;X9] +M MRV SMA 2 [#6;X9] +M MRV SMA 3 [#6;X9] +M MRV SMA 4 [#6;X9] +M MRV SMA 5 [#6;X9] +M MRV SMA 6 [#6;X9] M END +$$$$ diff --git a/ketcher-autotests/tests/test-data/SDF/Query-Feature/H count-expected.sdf b/ketcher-autotests/tests/test-data/SDF/Query-Feature/H count-expected.sdf index 3923562511..0c9107d5a0 100644 --- a/ketcher-autotests/tests/test-data/SDF/Query-Feature/H count-expected.sdf +++ b/ketcher-autotests/tests/test-data/SDF/Query-Feature/H count-expected.sdf @@ -1,5 +1,5 @@ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.9133 -7.2284 0.0000 C 0 0 0 1 0 0 0 0 0 0 0 0 @@ -17,7 +17,7 @@ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 2.1788 -7.3270 0.0000 C 0 0 0 2 0 0 0 0 0 0 0 0 @@ -35,7 +35,7 @@ $$$$ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 5.5340 -7.3599 0.0000 C 0 0 0 3 0 0 0 0 0 0 0 0 @@ -53,7 +53,7 @@ $$$$ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 9.2512 -7.3599 0.0000 C 0 0 0 4 0 0 0 0 0 0 0 0 @@ -71,7 +71,7 @@ $$$$ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 12.5406 -7.3928 0.0000 C 0 0 0 5 0 0 0 0 0 0 0 0 @@ -89,7 +89,7 @@ $$$$ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 15.9946 -7.5244 0.0000 C 0 0 0 6 0 0 0 0 0 0 0 0 @@ -107,7 +107,7 @@ $$$$ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 19.4156 -7.6231 0.0000 C 0 0 0 7 0 0 0 0 0 0 0 0 @@ -125,7 +125,7 @@ $$$$ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 23.1327 -7.7218 0.0000 C 0 0 0 8 0 0 0 0 0 0 0 0 @@ -143,7 +143,7 @@ $$$$ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 26.7183 -7.6560 0.0000 C 0 0 0 9 0 0 0 0 0 0 0 0 @@ -161,7 +161,7 @@ $$$$ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 30.5998 -7.5902 0.0000 C 0 0 0 10 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/SDF/Query-Feature/Implicit H count-expected.sdf b/ketcher-autotests/tests/test-data/SDF/Query-Feature/Implicit H count-expected.sdf index 6ec297c8b0..c17e7f08f5 100644 --- a/ketcher-autotests/tests/test-data/SDF/Query-Feature/Implicit H count-expected.sdf +++ b/ketcher-autotests/tests/test-data/SDF/Query-Feature/Implicit H count-expected.sdf @@ -1,5 +1,5 @@ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.5487 -7.2751 0.0000 C 0 0 0 0 0 3 0 0 0 0 0 0 @@ -17,7 +17,7 @@ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 2.6013 -7.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -35,7 +35,7 @@ $$$$ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 5.9763 -7.3751 0.0000 C 0 0 0 0 0 5 0 0 0 0 0 0 @@ -53,7 +53,7 @@ $$$$ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 11.4066 -8.4249 0.0000 C 0 0 0 0 0 6 0 0 0 0 0 0 @@ -71,7 +71,7 @@ $$$$ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 12.9763 -7.4251 0.0000 C 0 0 0 0 0 7 0 0 0 0 0 0 @@ -89,7 +89,7 @@ $$$$ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 16.5013 -7.5251 0.0000 C 0 0 0 0 0 8 0 0 0 0 0 0 @@ -107,7 +107,7 @@ $$$$ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 20.0263 -7.6001 0.0000 C 0 0 0 0 0 9 0 0 0 0 0 0 @@ -125,7 +125,7 @@ $$$$ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 23.7013 -7.6751 0.0000 C 0 0 0 0 0 10 0 0 0 0 0 0 @@ -143,7 +143,7 @@ $$$$ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 27.3263 -7.6501 0.0000 C 0 0 0 0 0 11 0 0 0 0 0 0 @@ -161,7 +161,7 @@ $$$$ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415322D 6 6 0 0 0 0 0 0 0 0999 V2000 31.1763 -7.6251 0.0000 C 0 0 0 0 0 12 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/SDF/Query-Feature/Ring bond count-expected.sdf b/ketcher-autotests/tests/test-data/SDF/Query-Feature/Ring bond count-expected.sdf index c39df2dba8..4b2e1b45eb 100644 --- a/ketcher-autotests/tests/test-data/SDF/Query-Feature/Ring bond count-expected.sdf +++ b/ketcher-autotests/tests/test-data/SDF/Query-Feature/Ring bond count-expected.sdf @@ -1,5 +1,5 @@ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 -1.9161 -7.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -18,7 +18,7 @@ M RBC 6 1 -2 2 -2 3 -2 4 -2 5 -2 6 -2 M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 1.1760 -7.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -37,7 +37,7 @@ M RBC 6 1 -1 2 -1 3 -1 4 -1 5 -1 6 -1 M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 4.5313 -7.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -56,7 +56,7 @@ M RBC 6 1 2 2 2 3 2 4 2 5 2 6 2 M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 8.2484 -7.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -75,7 +75,7 @@ M RBC 6 1 3 2 3 3 3 4 3 5 3 6 3 M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 11.5379 -7.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -94,7 +94,7 @@ M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 15.0247 -7.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -113,7 +113,7 @@ M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 18.4787 -7.4915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -132,7 +132,7 @@ M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 22.0971 -7.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -151,7 +151,7 @@ M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 25.6497 -7.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -170,7 +170,7 @@ M RBC 6 1 4 2 4 3 4 4 4 5 4 6 4 M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 29.5313 -7.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/SDF/Query-Feature/Ring membership-expected.sdf b/ketcher-autotests/tests/test-data/SDF/Query-Feature/Ring membership-expected.sdf index 276aa76d6f..d897574208 100644 --- a/ketcher-autotests/tests/test-data/SDF/Query-Feature/Ring membership-expected.sdf +++ b/ketcher-autotests/tests/test-data/SDF/Query-Feature/Ring membership-expected.sdf @@ -1,5 +1,5 @@ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.6476 -7.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -23,7 +23,7 @@ M MRV SMA 6 [#6;R0] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 2.5024 -7.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -47,7 +47,7 @@ M MRV SMA 6 [#6;R1] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 5.8774 -7.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -71,7 +71,7 @@ M MRV SMA 6 [#6;R2] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 11.3077 -8.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -95,7 +95,7 @@ M MRV SMA 6 [#6;R3] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 12.8774 -7.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -119,7 +119,7 @@ M MRV SMA 6 [#6;R4] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 16.4024 -7.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -143,7 +143,7 @@ M MRV SMA 6 [#6;R5] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 19.9274 -7.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -167,7 +167,7 @@ M MRV SMA 6 [#6;R6] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 23.6024 -7.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -191,7 +191,7 @@ M MRV SMA 6 [#6;R7] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 27.2274 -7.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -215,7 +215,7 @@ M MRV SMA 6 [#6;R8] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 31.0774 -7.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/SDF/Query-Feature/Ring size-expected.sdf b/ketcher-autotests/tests/test-data/SDF/Query-Feature/Ring size-expected.sdf index e1edd5ce35..7356d38f9d 100644 --- a/ketcher-autotests/tests/test-data/SDF/Query-Feature/Ring size-expected.sdf +++ b/ketcher-autotests/tests/test-data/SDF/Query-Feature/Ring size-expected.sdf @@ -1,5 +1,5 @@ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.6260 -7.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -23,7 +23,7 @@ M MRV SMA 6 [#6;r0] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 2.5240 -7.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -47,7 +47,7 @@ M MRV SMA 6 [#6;r1] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 5.8990 -7.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -71,7 +71,7 @@ M MRV SMA 6 [#6;r2] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 11.3293 -8.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -95,7 +95,7 @@ M MRV SMA 6 [#6;r3] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 12.8990 -7.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -119,7 +119,7 @@ M MRV SMA 6 [#6;r4] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 16.4240 -7.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -143,7 +143,7 @@ M MRV SMA 6 [#6;r5] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 19.9490 -7.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -167,7 +167,7 @@ M MRV SMA 6 [#6;r6] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 23.6240 -7.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -191,7 +191,7 @@ M MRV SMA 6 [#6;r7] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 27.2490 -7.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -215,7 +215,7 @@ M MRV SMA 6 [#6;r8] M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 31.0990 -7.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/SDF/Query-Feature/Substitution count-expected.sdf b/ketcher-autotests/tests/test-data/SDF/Query-Feature/Substitution count-expected.sdf index 94c3e60c11..e17edd0e25 100644 --- a/ketcher-autotests/tests/test-data/SDF/Query-Feature/Substitution count-expected.sdf +++ b/ketcher-autotests/tests/test-data/SDF/Query-Feature/Substitution count-expected.sdf @@ -1,5 +1,5 @@ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 -1.9521 -7.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -18,7 +18,7 @@ M SUB 6 1 -2 2 -2 3 -2 4 -2 5 -2 6 -2 M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 1.1979 -7.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -37,7 +37,7 @@ M SUB 6 1 -1 2 -1 3 -1 4 -1 5 -1 6 -1 M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 4.5729 -7.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -56,7 +56,7 @@ M SUB 6 1 1 2 1 3 1 4 1 5 1 6 1 M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 10.0032 -8.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -75,7 +75,7 @@ M SUB 6 1 2 2 2 3 2 4 2 5 2 6 2 M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 11.5729 -7.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -94,7 +94,7 @@ M SUB 6 1 3 2 3 3 3 4 3 5 3 6 3 M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 15.0979 -7.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -113,7 +113,7 @@ M SUB 6 1 4 2 4 3 4 4 4 5 4 6 4 M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 18.6229 -7.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -132,7 +132,7 @@ M SUB 6 1 5 2 5 3 5 4 5 5 5 6 5 M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 22.2979 -7.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -151,7 +151,7 @@ M SUB 6 1 6 2 6 3 6 4 6 5 6 6 6 M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 25.9229 -7.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -169,7 +169,7 @@ $$$$ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 29.7729 -7.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 @@ -187,7 +187,7 @@ $$$$ M END $$$$ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 33.0479 -7.6751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/SDF/Query-Feature/Unsaturated-expected.sdf b/ketcher-autotests/tests/test-data/SDF/Query-Feature/Unsaturated-expected.sdf index f8ab098f06..905b477be6 100644 --- a/ketcher-autotests/tests/test-data/SDF/Query-Feature/Unsaturated-expected.sdf +++ b/ketcher-autotests/tests/test-data/SDF/Query-Feature/Unsaturated-expected.sdf @@ -1,5 +1,5 @@ - -INDIGO-03052418052D + -INDIGO-12232415332D 6 6 0 0 0 0 0 0 0 0999 V2000 15.3844 -7.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/SDF/chain-expected.sdf b/ketcher-autotests/tests/test-data/SDF/chain-expected.sdf index fc70b4ef5b..aa8322d8cb 100644 --- a/ketcher-autotests/tests/test-data/SDF/chain-expected.sdf +++ b/ketcher-autotests/tests/test-data/SDF/chain-expected.sdf @@ -1,5 +1,5 @@ - -INDIGO-10152310122D + -INDIGO-12232416222D 7 6 0 0 0 0 0 0 0 0999 V2000 12.1019 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 diff --git a/ketcher-autotests/tests/test-data/SDF/chain-expectedV3000.sdf b/ketcher-autotests/tests/test-data/SDF/chain-expectedV3000.sdf index 7aafe551fc..e4ba793348 100644 --- a/ketcher-autotests/tests/test-data/SDF/chain-expectedV3000.sdf +++ b/ketcher-autotests/tests/test-data/SDF/chain-expectedV3000.sdf @@ -1,5 +1,5 @@ - -INDIGO-10152310122D + -INDIGO-12232416222D 0 0 0 0 0 0 0 0 0 0 0 V3000 M V30 BEGIN CTAB diff --git a/ketcher-autotests/tests/test-data/SMARTS/schema-with-retrosynthetic-angel-arrows-and-plus.smarts b/ketcher-autotests/tests/test-data/SMARTS/schema-with-retrosynthetic-angel-arrows-and-plus.smarts index b62fc6e6b5..c675328dec 100644 --- a/ketcher-autotests/tests/test-data/SMARTS/schema-with-retrosynthetic-angel-arrows-and-plus.smarts +++ b/ketcher-autotests/tests/test-data/SMARTS/schema-with-retrosynthetic-angel-arrows-and-plus.smarts @@ -1 +1 @@ -[Tl;v3].[Dy;v2].Br-[#6]1:[#6]:[#6](-Cl):[#6](-[#6]-[#8]-[#6](-[#6]2:[#6](-Cl):[#6]:[#6](-Cl):[#6]:[#6]:2)-[#6]-[#7]2:[#6]:[#7]:[#6]:[#6]:2):[#6]:[#6]:1>>F1-[#6](-[#6]=[#6])=[#6](-[#6]=[#6])-[#6]=[#6](-[#16]=[#6]2-[#16]=[#6](-[#16]=F-[#6](-[#6]=[#6])=[#6]-[#6]=[#6])-[#6]=[#6](=[#6]-[#6])=[#6]-2=[#6]-[#6])-[#16]=1 \ No newline at end of file +Br-[#6]1:[#6]:[#6](-Cl):[#6](-[#6]-[#8]-[#6](-[#6]2:[#6](-Cl):[#6]:[#6](-Cl):[#6]:[#6]:2)-[#6]-[#7]2:[#6]:[#7]:[#6]:[#6]:2):[#6]:[#6]:1.[Tl;v3].[Dy;v2]>>F1-[#6](-[#6]=[#6])=[#6](-[#6]=[#6])-[#6]=[#6](-[#16]=[#6]2-[#16]=[#6](-[#16]=F-[#6](-[#6]=[#6])=[#6]-[#6]=[#6])-[#6]=[#6](=[#6]-[#6])=[#6]-2=[#6]-[#6])-[#16]=1 \ No newline at end of file diff --git a/ketcher-autotests/tests/test-data/SMILES/schema-with-retrosynthetic-angel-arrows-and-plus.smi b/ketcher-autotests/tests/test-data/SMILES/schema-with-retrosynthetic-angel-arrows-and-plus.smi index a8d0971e45..e42e9a08b0 100644 --- a/ketcher-autotests/tests/test-data/SMILES/schema-with-retrosynthetic-angel-arrows-and-plus.smi +++ b/ketcher-autotests/tests/test-data/SMILES/schema-with-retrosynthetic-angel-arrows-and-plus.smi @@ -1 +1 @@ -[TlH3].[DyH2].Brc1cc(Cl)c(COC(c2c(Cl)cc(Cl)cc2)C[n]2cncc2)cc1>>F1C(C=C)=C(C=C)C=C(S=C2S=C(S=F/C(/C=C)=C/C=C)C=C(=CC)=C2=CC)S=1 \ No newline at end of file +Brc1cc(Cl)c(COC(c2c(Cl)cc(Cl)cc2)C[n]2cncc2)cc1.[TlH3].[DyH2]>>F1C(C=C)=C(C=C)C=C(S=C2S=C(S=F/C(/C=C)=C/C=C)C=C(=CC)=C2=CC)S=1 \ No newline at end of file diff --git a/package-lock.json b/package-lock.json index 0f918dc324..d99ab11d8a 100644 --- a/package-lock.json +++ b/package-lock.json @@ -15625,9 +15625,9 @@ } }, "node_modules/indigo-ketcher": { - "version": "1.26.0-rc.2", - "resolved": "https://registry.npmjs.org/indigo-ketcher/-/indigo-ketcher-1.26.0-rc.2.tgz", - "integrity": "sha512-0RkihcGFJYsYtfBXwkXKBQURxEBalcjVb0w/qv86QBtjVJEX+UFdZwXlrDyqE3N8Mj/sTM2HXhaiMfujt66ACA==" + "version": "1.26.0-rc.5", + "resolved": "https://registry.npmjs.org/indigo-ketcher/-/indigo-ketcher-1.26.0-rc.5.tgz", + "integrity": "sha512-lIur9Z5esLTM8c2i+2J6XRSLfZWuwe4Yjy0tjyMzDBx6M54c4xLlWABUdokvovEAT/JAMXLiALXGXyYuY9KozQ==" }, "node_modules/inflight": { "version": "1.0.6", @@ -31974,7 +31974,7 @@ } }, "packages/ketcher-core": { - "version": "2.27.0-rc.2", + "version": "2.27.0-rc.3", "license": "Apache-2.0", "dependencies": { "@babel/runtime": "^7.17.9", @@ -32100,7 +32100,7 @@ "dev": true }, "packages/ketcher-macromolecules": { - "version": "2.27.0-rc.2", + "version": "2.27.0-rc.3", "license": "Apache-2.0", "dependencies": { "@babel/runtime": "^7.17.9", @@ -33529,7 +33529,7 @@ } }, "packages/ketcher-react": { - "version": "2.27.0-rc.2", + "version": "2.27.0-rc.3", "license": "Apache-2.0", "dependencies": { "@babel/runtime": "^7.17.9", @@ -35264,11 +35264,11 @@ } }, "packages/ketcher-standalone": { - "version": "2.27.0-rc.2", + "version": "2.27.0-rc.3", "license": "Apache-2.0", "dependencies": { "@babel/runtime": "^7.17.9", - "indigo-ketcher": "1.26.0-rc.2", + "indigo-ketcher": "1.26.0-rc.5", "ketcher-core": "*" }, "devDependencies": { diff --git a/packages/ketcher-core/package.json b/packages/ketcher-core/package.json index c57548a8d5..f3195c7abc 100644 --- a/packages/ketcher-core/package.json +++ b/packages/ketcher-core/package.json @@ -1,6 +1,6 @@ { "name": "ketcher-core", - "version": "2.27.0-rc.2", + "version": "2.27.0-rc.3", "description": "Web-based molecule sketcher", "license": "Apache-2.0", "homepage": "http://lifescience.opensource.epam.com/ketcher", diff --git a/packages/ketcher-macromolecules/package.json b/packages/ketcher-macromolecules/package.json index 4a0cd4c9a1..a723018200 100644 --- a/packages/ketcher-macromolecules/package.json +++ b/packages/ketcher-macromolecules/package.json @@ -1,6 +1,6 @@ { "name": "ketcher-macromolecules", - "version": "2.27.0-rc.2", + "version": "2.27.0-rc.3", "description": "Web-based molecule sketcher", "license": "Apache-2.0", "homepage": "http://lifescience.opensource.epam.com/ketcher", diff --git a/packages/ketcher-react/package.json b/packages/ketcher-react/package.json index 3eba56fe00..0a5d9216ed 100644 --- a/packages/ketcher-react/package.json +++ b/packages/ketcher-react/package.json @@ -1,6 +1,6 @@ { "name": "ketcher-react", - "version": "2.27.0-rc.2", + "version": "2.27.0-rc.3", "description": "Web-based molecule sketcher", "license": "Apache-2.0", "homepage": "http://lifescience.opensource.epam.com/ketcher", diff --git a/packages/ketcher-standalone/package.json b/packages/ketcher-standalone/package.json index 61c647ed97..2baf1fdf28 100644 --- a/packages/ketcher-standalone/package.json +++ b/packages/ketcher-standalone/package.json @@ -1,6 +1,6 @@ { "name": "ketcher-standalone", - "version": "2.27.0-rc.2", + "version": "2.27.0-rc.3", "description": "Web-based molecule sketcher", "license": "Apache-2.0", "homepage": "http://lifescience.opensource.epam.com/ketcher", @@ -42,7 +42,7 @@ }, "dependencies": { "@babel/runtime": "^7.17.9", - "indigo-ketcher": "1.26.0-rc.2", + "indigo-ketcher": "1.26.0-rc.5", "ketcher-core": "*" }, "devDependencies": {