RDKit 2018.03.01 release! #rdkit

Dear RDKitter, It’s good news that new version of rdkit is released! You can find details in original repository. https://github.com/rdkit There are many improvement and bug fixes in the release. I appreciate developers work! Recent version of RDKit has lots of 3D descriptors. PMI/NPR. https://pubs.acs.org/doi/abs/10.1021/jp004042l?journalCode=jpcafh And new version of rdkit has new function “ComputePrincipalAxesAndMoments” thatContinue reading “RDKit 2018.03.01 release! #rdkit”