Greg Landrum
Greg Landrum
Nope. Not lost. But I haven't had time to look at it yet either.
@wopozka : I'm generally uncomfortable making changes like this in the SMILES reader, but I will take a look
@bp-kelley @ptosco @ricrogz : though this isn't ready for a real review yet, if you have time to take a look at it I would be happy for feedback on...
@AlanKerstjens, thanks for the reminder about this one. I'd definitely liike to finish it at some point... I've got a couple of bigger projects underway at the moment, but this...
@ptosco : The performance improvements are impressive. 👍 Since this is a big one, it'll take me a while to review.
After spending a fair amount of time on this, I think I've decided not to fix it in the old stereochemistry code. The new stereochemistry perception code works fine with...
Confirmed. This looks like a bug in the ring finding code.
@i-tub thanks for letting me know that this happens "in the wild". Doing a bit of investigation: the underlying problem is that the substructure-search chirality handling is happening at the...
oh, lovely. Now we have to decide if we want to revert those changes. Given that it hasn't come up as a problem yet I guess maybe not? We should...
The input molecule has a four-coordinate neutral N. The RDKit should generate a valence error when sanitizing it, but it's being confused by the aromatic N in the input. Here's...