Martin Buttenschoen
Martin Buttenschoen
#### Reference Issue Adds unit tests for #7545 #### What does this implement/fix? Explain your changes. Adds stereochemistry sensitive unit tests for the maximal common substructure module. This is needed...
**Describe the bug** Maximal common substructures are smaller than expected when taking stereochemistry into account. **To Reproduce** ``` from rdkit.Chem.rdmolfiles import MolFromSmiles, MolFromSmarts from rdkit.Chem.rdFMCS import FindMCS, RingCompare, AtomCompare, BondCompare...
Could numpy 2 be used for kallisto? It is supported by scipy since version 1.12.