Greg Landrum

Results 454 comments of Greg Landrum

> Perhaps a warning when the 3D stereo doesn't match the 2D would be appropriate. Does one exist? if you mean a warning when there's a non-zero Z coordinate in...

> No, I mean if the 2d wedging doesn’t match the 3d Nope, no warning for that.

> If none of the "fixing" logic is triggered, the last line returns "nonzeroZ". This would screw up a legitimate 3D mol that happens to have all Z coords as...

> The fourth item in your table of current behavior is not correct, I think. It says that if the 3D flag is set, and there are NO non-zero coords,...

@tadhurst-cdd I have corrected and expanded my comment above - https://github.com/rdkit/rdkit/pull/8573#issuecomment-3112161228 Unless you think that contains another factual error (I really hope not), I think it does make sense to...

The issue template asks you a series of questions that make it easier for us to help. The fact that you've either deleted those or only answered a subset of...

@xiaoqiangsheng2016 please provide an example that demonstrates the problem you are reporting.

> While fixing #8569 I could not restrain myself from refactoring the MMPA code, which is of the same C-style/reinvent the wheel multiple times/add as much useless boilerplate as possible/add...

As you've pointed out, the difference here is that the old valence calculation rules assigned 2 Hs to the N. Those were removed by the uncharger. The new valence calculation...

@bp-kelley @ptosco @ricrogz : I think I like using `[[maybe_unused]]` to replace the various ways we have to indicate variables, etc that are not being used. What's your take? (don't...