26 09 22 - Filed in: Cheminformatics Rdkit Python
The awesome http://www.mayachemtools.org/index.htmlMayaChemTools has a couple of new additions and updates.
Two new command line scripts:
- RDKitEnumerateTautomers.py http://www.mayachemtools.org/docs/scripts/html/RDKitEnumerateTautomers.html
- RDKitStandardizeMolecules.py http://www.mayachemtools.org/docs/scripts/html/RDKitStandardizeMolecules.html
In addition, the Psi4PerformTorsionScan.py and RDKitPerformTorsionScan.py scripts have been updated to optionally filter matched torsions by atom indices for performing torsion scans. A number of enhancements have been made to PyMOLVisualizeMacromolecules.py script including visualization of docked poses.
All scripts are listed here http://www.mayachemtools.org/docs/scripts/html/index.html.
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