Hi All,
I'll like to share with you the availability of the following new command line scripts: o RDKitFilterTorsionLibraryAlerts.py <http://www.mayachemtools.org/docs/scripts/html/RDKitFilterTorsionLibraryAle rts.html> o Psi4CalculateInteractionEnergy.py <http://www.mayachemtools.org/docs/scripts/html/Psi4CalculateInteractionEner gy.html> These scripts rely on the presence of RDKit and Psi4 in your environment. The RDKitFilterTorsioLibraryAlerts.py script provides functionality to filter strained docked poses or conformers for Torsion Library <https://pubs.acs.org/doi/10.1021/acs.jcim.5b00522> alerts. This script is a result of collaborative effort between Pat <https://practicalcheminformatics.blogspot.com/> and me. In addition, I thank Wolfgang Guba (Roche) and Patrick Penner (U. of Hamburg) for providing additional details regarding the implementation of the Torsion Library. Your feedback is welcome. Thanks. Manish
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