rdkit/rdkit — pull request #306 by sriniker (2014-08-05 14:18:30+00:00)
Title: Changes and new functions for the calculation of RMS values between conformers of a molecule

- Update of documentation and addition of an optional argument to AlignMolConformers() to store the RMS values between the first conformer and the other aligned conformers
- New function GetConformerRMS() to calculate the RMS between two conformers of a molecules
- New function GetConformerRMSMatrix() to calculate the RMS matrix between all conformers of a molecule