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 ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
