Greg Landrum

@ptosco this one has me a bit stumped I can come up with a way of fixing it which introduces another point in the sanitization code where an exception can...

Confirmed: ``` In [3]: smiles_mol = Chem.MolFromSmiles("CC(C)=CCc1c2c(c(O)c3oc4cc5c(c(O)c4c(=O)c13)C=CC(C)(C)O5)C=CC(C)(C)O2") ...: inchi_mol = Chem.MolFromInchi("InChI=1S/C28H28O6/c1-14(2)7-8-16-20-24(31)21-19(13-18-15(22(21)29)9-11-27(3,4)33-18)32-26(20)23(30)17-10-12-2 ...: 8(5,6)34-25(16)17/h7,9-13,29-30H,8H2,1-6H3") In [6]: Chem.MolToSmiles(smiles_mol) == Chem.MolToSmiles(inchi_mol) Out[6]: True In [7]: te = rdMolStandardize.TautomerEnumerator() In [8]: smiles_taut = te.Canonicalize(smiles_mol)...

@kjelljorner : that's not currently possible from Python. On the C++ side it's possible to provide the list of tautomers when constructing the TautomerQuery, but this function isn't exposed to...

@bp-kelley : could you please update the description of this PR to indicate what the current feature coverage is?

@bp-kelley : I clicked the wrong button with my review and said "approve" instead of "suggest changes" I don't think I can actually change this, but there are some changes...

@bp-kelley: I fixed the merge conflicts and the CI failure is an artifact, so I think this is ready to merge

> @greglandrum I agree that Minimal is not really such anymore, and it will only get worse. We could add `cmake` `RDK_MINIMAL_FINGERPRINTS`, `RDK_MINIMAL_REACTIONS`, `RDK_MINIMAL_MCS` parameters defaulting to `OFF` and use...

confirmed.

The RDKit is currently not able to reliably generate conformer for octahedral species. This will hopefully be fixed in a future release.

I'm not sure that this is possible, but it would be worth looking into.