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Workflow Molecule creation #87

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CNChem opened this issue May 24, 2023 · 3 comments
Closed

Workflow Molecule creation #87

CNChem opened this issue May 24, 2023 · 3 comments

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@CNChem
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CNChem commented May 24, 2023

Could we get a detailed workflow of the molecule creation, please? Including when something gets overwritten or not.
In the case a molecule with hydrogen bonds and without them has the same InchiKey and we would prefer the second variant to be depicted, how could that work without deleting the molecule?

@CNChem
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CNChem commented May 25, 2023

See also #89

@kkthek
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kkthek commented May 25, 2023

It's a fundamental problem if 2 distinct molecules have the same inchikey. We have to be able to distinguish the molecules in this case. Then we can decide what to do, either overwrite or not.

@kkthek
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kkthek commented Jun 9, 2023

this issue is fixed with the special page: http://chemwiki.scc.kit.edu/main/mediawiki/Special:ModifyMolecule
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It allows changing of molecules as long as the inchikey is not changed.

@kkthek kkthek closed this as completed Jun 9, 2023
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