Greg Landrum

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Comments about the instructions for setting up an RDKit python development environment.

Thanks for the feedback @bertiewooster I've updated the post on the new blog (and linked to the new post from the old one) to include a newer python version and...

Comments about the instructions for setting up an RDKit python development environment.

> The instructions on "Running the tests" are outdated since #5916. Thanks for pointing that out! I will update the blog post in the not-too-distant future.

Python `GetProp()` is very slow when the property is not present

I'm curious what you think should happen instead of throwing a KeyError if you call `GetProp` for a property that isn't there

Substructure matching problem using smirks notation

This is almost definitely happening because the reaction smarts includes explicit H atoms and you haven't added Hs to the molecule before calling runReactants

Enhance molzip to properly handle RGroupDecompositions

@bp-kelley I did a PR against your branch with some suggested changes.

Non-unique canonicalisation of SMILES string

I'm closing this because it looks like it's not a bug. Please reopen if necessary.

PF6- still can not get Bad Conformer Id after the #510 issue fix

It should be fixed in the 2022.03.2 patch release, which is due at the end of the month

Reaction that breaks a ring bond produces more atoms than put in

I'm going to close this because the code is working as designed. @wopozka's explanation of what's going on and why it's expected behavior is dead on.

bond.IsInRing() does not correctly identify ring bond

Some additional info on this from a quick bit of looking that I just did This is due to the SSSR code (not the symmetrized SSSR code), which finds the...

Improve MCS performance when CompleteRingsOnly is set

@ptosco please ping me (probably on slack or email is best) if you come back to this