Greg Landrum
Greg Landrum
@d-b-w : this includes the set of changes that we all talked about.
@DavidACosgrove the test failures here are real
> Sorry. I will put on a note on my monitor to not forget to check the python unit tests before launching the PR. Eh, no worries, that's what the...
@JLaff99 can you please share the SDF which caused this error message?
@adenkics : the error you are reporting is quite different and is likely being casued because you are have not sanitized the molecules before calling the descriptor calculator.
@kienerj There are two things going on here: 1. By default the RDKit removes hydrogens when you read the molecule in. If you want to preserve the original H positions...
I don't believe that this is a bug. There are two things going on here: 1. the RDKit, by default, is not designed to round-trip molecules. So if you read...
@ricrogz yes, `FindPotentialStereo()` does not actually assign stereo to anything, it just checks whether or not stereo is possible. I have a fix for this mostly done, which I'll create...
BTW: I think the fix is not to change the behavior of `findPotentialStereo()`, which does what it advertises, but to have an updated version of `assignStereochemistry()` which uses the same...
Yes, this is absolutely intended behavior. The RDKit also uses the atom mapping numbers in canonicalization of SMILES. The general idea is that if the user has included that information,...