Greg Landrum
Greg Landrum
Hi @Polydynamical, Thanks for the contribution! Before I start making suggestions about implementation or nomenclature, It would help if you could explain what problem you are trying to solve with...
Thanks for the suggestion. Before I go through the code in detail, I think this needs an explanation of how it is different from the stereoisomer enumeration and stereo center...
@MherMatevosyan sorry for the slow reply on this one. Finishing up the most recent RDKit release has kept me overly busy. As you're seeing, when `AllChem.EmbedMolecule()` returns -1 it means...
@denfromufa I imagine that it's possible to put together a set of heuristics to recognize substructures which may be problematic, but the RDKit doesn't have anything like that built in.
@leeping , as @jasondbiggs implied: you should be adding Hs to molecules before attempting to embed them. It would be good to know if you still see the problem then
Thanks for the bug report @gedeck; I will take a look tomorrow
These files are not accidentally in the RDKit source tree, nor are they mistakes: they are part of the documentation/tests for the corresponding contrib modules. As such, they should not...
> Hi. > > Thanks for pointing this out. I am taking care of the Python wheels of RDKit. > > Only the last release of the Python wheels contains...
@StarletY : what do you mean by the number of target substructures?
Ah... that's easy: ``` n [2]: m = Chem.MolFromSmiles('CC1CC(C)C1') In [3]: q = Chem.MolFromSmarts('[CD1H3]') In [4]: len(m.GetSubstructMatches(q)) Out[4]: 2 ```