Greg Landrum
Greg Landrum
@wopozka I should have updated this a long time ago... we added an option in the 2023.03 release to allow multiple bond wedging in cases where it makes sense (this...
We might want to think about making this the default behavior at some point, but for now the option is at least there.
@syedzayyan The CI builds here all failed due to an unrelated problem. Could you please push an empty commit to your branch so that the CI builds run against the...
@ptosco can you please take a look at this one too?
I think adding support for a flag to disable this extension is completely reasonable and will get something in.
I'm surprised that this isn't there already. Definitely should be
@cdvonbargen I either misunderstood what the request is here or, perhaps, you're missing an argument to `assignStereochemistry()` Here's a quick demo using the current release: ``` In [20]: m =...
@j-adamczyk can you share a specific molecule where you noticed non-deterministic behavior? I have not been able to reproduce this.
Yeah, we're going to have to take either the canonical atom ranks or the atom/bond output orders into account when selecting which bonds to wedge.
My two cents on the approach: it seems like it would be more robust and efficient (because you won't have to create the new object and copy all the atoms...