Hi Manish, This is great. I used Psi4 extensively for torsional scans while at Denali. Do you plan to include scripts for torsional scans?
Best, JW On Wed, Apr 21, 2021 at 9:11 AM Manish Sud <m...@san.rr.com> wrote: > Hi All, > > > > I'll like to share with you the availability of the following new command > line Python scripts based on Psi4: > > > > o Psi4CalculateEnergy.py > > o Psi4CalculatePartialCharges.py > > o Psi4CalculateProperties.py > > o Psi4GenerateConformers.py > > o Psi4PerformMinimization.py > > o Psi4VisualizeDualDescriptors.py > > o Psi4VisualizeElectrostaticPotential.py > > o Psi4VisualizeFrontierOrbitals.py > > > > These scripts rely on the availability of Psi4 and RDKit in your > environment. The RDKit is used for a variety of tasks including reading and > writing molecules, generating initial 3D coordinates and conformers of > molecules, and removing similar conformers. In addition, multiprocessing > functionality is available across all the scripts. > > > > Some of you might find these scripts useful. Please visit > www.MayaChemTools.org for further details. > > > > Your feedback is welcome. > > > > Thanks, > > Manish > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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