[Rdkit-discuss] Availability of command line scripts

[Manish Sud]

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 www.MayaChemTools.org   for
additional details and to download the package.

 

Your feedback is welcome. 

 

Thanks,

Manish

 

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[Rdkit-discuss] Availability of command line scripts

[Manish Sud]

Hi All,

I'll like to share with you the availability of the following command line 
scripts:

RDKitCalculateMolecularDescriptors.py
RDKitCalculateRMSD.py
RDKitClusterMolecules.py
RDKitCompareMoleculeShapes.py
RDKitConvertFileFormat.py
RDKitDrawMolecules.py
RDKitEnumerateCompoundLibrary.py
RDKitEnumerateStereoisomers.py
RDKitFilterPAINS.py
RDKitGenerateConformers.py
RDKitGenerateMolecularFrameworks.py
RDKitPerformMinimization.py
RDKitPickDiverseMolecules.py
RDKitRemoveDuplicateMolecules.py
RDKitSearchFunctionalGroups.py
RDKitSearchSMARTS.py

These scripts are distributed as part of MayaChemTools, a growing collection of 
command line Perl and Python scripts to support a variety of day-to-day 
computational discovery needs.

The scripts have been tested using the latest release of RDKit available for 
both Anaconda2 and Anaconda3. They appear to work as expected, as far as I can 
tell. 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


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