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update readme
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rdk committed Nov 6, 2024
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Expand Up @@ -106,13 +106,13 @@ prank predict -c alphafold test.ds # use alphafold config and model (confi

### Prediction output

For each structure file `{struct_file}` in the dataset P2Rank produces several output files:
For each structure file `{struct_file}` in the dataset, P2Rank produces several output files:
* `{struct_file}_predictions.csv`: contains an ordered list of predicted pockets, their scores, coordinates
of their centers together with a list of adjacent residues, list of adjacent protein surface atoms, and a calibrated probability of being a ligand-binding site.
* `{struct_file}_residues.csv`: contains a list of all residues from the input protein with their scores,
mapping to predicted pockets, and a calibrated probability of being a ligand-binding residue.
* PyMol and ChimeraX visualizations in `visualizations/` directory (`.pml` and `.cxc` scripts with data files in `data/`)
* Generating visualizations can be turned off with the `-visualizations 0` parameter
* PyMol and ChimeraX visualizations in `visualizations/` directory (`.pml` and `.cxc` scripts with data files in `data/`).
* Generating visualizations can be turned off with the `-visualizations 0` parameter.
* `-vis_renderers 'pymol,chimerax'` parameter can be used to turn individual visualization renderers on/off.
* `-vis_copy_proteins 0` parameter can be used to turn off copying of protein structures to the visualizations directory (faster, but visualizations won't be portable).
* Coordinates and ligandability scores of SAS points can be found in `visualizations/data/{struct_file}_points.pdb.gz`. Here, the "Residue sequence number" (23-26 of HETATM record)
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In this case, the dataset file can be a simple list of pdb/cif files since Fpocket predictions will pe calculated ad-hoc.
`prank fpocket-rescore` will produce `predictions.csv` as well, so it can be used as an in-place replacement for `prank predict` in most scenarios.
Note: if you use `fpocket-rescore`, please cite Fpocket paper as well.
Note: if you use `fpocket-rescore`, please cite Fpocket as well.



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