> PS: I found that if you want to use the non-strict version, you can do this: > > from rdkit.Chem import rdMolDescriptors > rdMolDescriptors.CalcNumRotatableBonds(mol, 0) > > (where 0 means NonStrict, 1 means Strict, and -1 means Default.) > > I tested this with a molecule containing t-butyl and got different results > for strict and non-strict, as expected, and the default was the same as > strict.
Excellent, thanks! -Geoff _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
