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

2021-04-21 Thread Manish Sud 
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  
Sent: Wednesday, April 21, 2021 10:04 AM
To: Manish Sud 
Cc: RDKit Discuss 
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 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

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

2021-04-21 Thread JW Feng 
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  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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> Rdkit-discuss mailing list
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>
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