Pat Riley

rdShapeAlign is sensitive to starting conformation

35

**Describe the bug** rdShapeAlign.AlignMol produces significantly different output based on the rigid body transformation of the input. **To Reproduce** I have attached an ipython notebook which illustrates the issue by...

Feature Definition has order-dependent bug, sometimes creating incorrect SMARTS

6

**Describe the bug** The SMARTS produced during parsing in GraphMol/MolChemicalFeatures/FeatureParser.cpp is order dependent and can produce SMARTS that do not capture the logic in AtomType of the configuration. I believe...