Greg Landrum
Greg Landrum
> @greglandrum Just updated the cartridge test, but now I am seeing this failure on the CI -- is this random? > > ``` > ====================================================================== > FAIL: testNonUniqueCrash (__main__.TestCase.testNonUniqueCrash)...
Hi @dominiquesydow, I understand that sometimes the canonical tautomer code can produce results that "aren't pleasing", but that's unfortunately unavoidable. The next time we update our tautomer scoring function, which...
Hi @gammaploid, I'm sorry that you don't like the way the docs look. With the exception of the C++ API docs, all of the RDKit documentation is generated using Sphinx,...
> The input molecule is a bit messed up, the stereo groups refer to atom indices that are larger than the number of atoms in the molecule. > > ```...
Based on the description above, I think the problem is likely to be in `MolOps::getTheFragsWithQuery()`
@bp-kelley according to the PR description, this should be resolved by #8811. Do you believe that's true?
Please put code samples and output in triple backquotes so that github doesn't try to style it and we can see what you actually mean. I just edited the main...
When you construct a molecule from SMARTS, there is a lot of work that is not done relative to when you construct a molecule from SMILES, so this isn't 100%...
I haven't dug into this yet, and don't have time right now, but I just noticed a significant difference in results for some molecule pairs when I calculate the shape...