[Rdkit-discuss] Availability of new and updated command line scripts

Hi All, I'll like to share with you the availability of the following new and updated command line scripts: o RDKitFilterTorsionStrainEnergyAlerts.py - New o RDKitFilterTorsionLibraryAlerts.py

Re: [Rdkit-discuss] Find structures with "non-organic" atoms

Hi Rafael, You might find the RDKitSearchSMARTS.py script helpful for filtering molecules using the SMARTS pattern Pat has provided in his response. For example: % RDKitSearchSMARTS.py -p

[Rdkit-discuss] Availability of new command line scripts

Hi All, I'll like to share with you the availability of the following new command line scripts: o RDKitFilterTorsionLibraryAlerts.py o Psi4CalculateInteractionEnergy.py

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

Hi All, I'll like to share with you the availability of the following new command line scripts: o Psi4GenerateConstrainedConformers.py o Psi4PerformConstrainedMinimization.py

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

ril 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

[Rdkit-discuss] Availability of a new command line script

Hi All, A new command line script named RDKitPerformPositionalAnalogueScan.py is now available as part of MayaChemTools package. Positional Analogue Scanning is recently reviewed in an article by

[Rdkit-discuss] Availability of command line scripts

Hi All, I'll like to share with you the availability of the following new command line scripts: o RDKitAlignMolecules.py o RDKitCalculateEnergy.py o RDKitGenerateConstrainedConformers.py o RDKitPerformConstrainedMinimization.py o RDKitRemoveInvalidMolecules.py Please visit

[Rdkit-discuss] Updates to multiprocessing functionality in command line scripts

Hi All, Just to let you know, I've updated multiprocessing functionality in the following command line scripts available as part of MayaChemTools package: o RDKitCalculateMolecularDescriptors.py o RDKitCalculatePartialCharges.py o RDKitFilterChEMBLAlerts.py o RDKitFilterPAINS.py o

[Rdkit-discuss] Availability of multiprocessing functionality in command line scripts

Hi All, I've implemented multiprocessing functionality in the following command line scripts available as part of MayaChemTools package: o RDKitCalculateMolecularDescriptors.py o RDKitCalculatePartialCharges.py o RDKitGenerateConformers.py o RDKitFilterChEMBLAlerts.py o

[Rdkit-discuss] Availability of additional command line scripts

tional details and to download the package. Your feedback is welcome. Manish Sud -- Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sd

[Rdkit-discuss] Availability of command line scripts

. An extensive set of documentation is also available for the scripts. Please visit www.MayaChemTools.org for additional details and to download the package. Your feedback is welcome. Happy scripting, Manish Sud Email: m...@san.rr.com URL: www.MayaChemTools.org