Re: [Rdkit-discuss] Availability of new command line Psi4 scripts powered by RDKit

[JW F. <jw....@gm...>]

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 <ms...@sa...> 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
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