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 <http://www.MayaChemTools.org> for further details. Your feedback is welcome. Thanks, Manish
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