Hi All,
I'll like to share with you the availability of the following new and updated command line scripts: o RDKitFilterTorsionStrainEnergyAlerts.py <http://www.mayachemtools.org/docs/scripts/html/RDKitFilterTorsionStrainEner gyAlerts.html> - New o RDKitFilterTorsionLibraryAlerts.py <http://www.mayachemtools.org/docs/scripts/html/RDKitFilterTorsionLibraryAle rts.html> - Updated o Psi4CalculatePartialCharges.py <http://www.mayachemtools.org/docs/scripts/html/Psi4CalculatePartialCharges. html> - Updated These scripts rely on the presence of RDKit and Psi4 in your environment. The RDKitFilterTorsionStrainEnergyAlerts.py script provides functionality to filter strained docked poses or conformers for estimated torsion strain energy <https://pubs.acs.org/doi/10.1021/acs.jcim.1c00368> alerts. This script is a result of collaborative effort between Pat and me. I thank John Irwin (UCSF) for entertaining my inquiries regarding the strain energy library. The RDKitFilterTorsionLibraryAlerts.py script has been updated to use the latest version of the torsion library <https://pubs.acs.org/doi/10.1021/acs.jcim.2c00043> . I thank Patrick Penner (U. of Hamburg) for providing additional details regarding the implementation of the updated torsion library. The Psi4CalculatePartialCharges.py script now supports the calculation of RESP <https://pubs.acs.org/doi/10.1021/j100142a004> partial atomic charges employing RESP plugin for Psi4. Your feedback is welcome. Thanks, Manish
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