Hi JW,
Yes, I do. It’s on the list of things to do. It would be similar to the current script RDKitPerformTorsionScan.py <http://mayachemtools.org/docs/scripts/html/RDKitPerformTorsionScan.html> , but use Psi4 on the backend. Thanks, Manish From: JW Feng <jw.a.f...@gmail.com> Sent: Wednesday, April 21, 2021 10:04 AM To: Manish Sud <m...@san.rr.com> Cc: RDKit Discuss <rdkit-discuss@lists.sourceforge.net> Subject: Re: [Rdkit-discuss] Availability of new command line Psi4 scripts powered by RDKit 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 <mailto: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 <http://www.MayaChemTools.org> for further details. Your feedback is welcome. Thanks, Manish _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net <mailto:Rdkit-discuss@lists.sourceforge.net> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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