CCL: New release of MayaChemTools
- From: "Manish Sud" <msud*san.rr.com>
- Subject: CCL: New release of MayaChemTools
- Date: Tue, 6 Feb 2018 13:25:58 -0500
Sent to CCL by: "Manish Sud" [msud===san.rr.com]
Hi All,
A new release of MayaChemTools, a growing collection of Perl and Python
scripts, is now available containing the following command line Python
scripts based on RDKit:
o RDKitCalculateMolecularDescriptors.py
o RDKitCalculateRMSD.py
o RDKitClusterMolecules.py
o RDKitCompareMoleculeShapes.py
o RDKitConvertFileFormat.py
o RDKitDrawMolecules.py
o RDKitEnumerateCompoundLibrary.py
o RDKitEnumerateStereoisomers.py
o RDKitFilterPAINS.py
o RDKitGenerateConformers.py
o RDKitGenerateMolecularFrameworks.py
o RDKitPerformMinimization.py
o RDKitPickDiverseMolecules.py
o RDKitRemoveDuplicateMolecules.py
o RDKitSearchFunctionalGroups.py
o RDKitSearchSMARTS.py
The core set of command line Perl scripts available in MayaChemTools has
no external dependencies. A variety of enhancements have been made to
these core scripts.
The Python scripts based on RDKit rely on its availability in your
environment. These scripts have been tested using the latest release of
RDKit available for both Anaconda2 and Anaconda3, and appear to work as
expected.
Please visit www.MayaChemTools.org for further details.
Your feedback is welcome.
Manish Sud
msud|a|san.rr.com
www.MayaChemTools.org