Update aa_residues_substructures_explicit_bond_orders_with_caps_expli…

openforcefield / openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

http://openforcefield.org

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Update aa_residues_substructures_explicit_bond_orders_with_caps_expli… #1729

Closed j-wags closed 10 months ago

j-wags commented 10 months ago

Continues from #1728

[x] Fixes #1727
[x] Add tests
[ ] Update docstrings/documentation, if applicable
[x] Lint codebase
[x] Update changelog

codecov[bot] commented 10 months ago

Codecov Report

Merging #1729 (39e5b93) into main (88ce0b3) will decrease coverage by 0.02%. The diff coverage is n/a.

Additional details and impacted files

j-wags commented 10 months ago

Hmm, the tests with the RDKit backend are passing, so my previous "it doesn't work" comment was my fault/an issue with my local setup. However the OpenEye tests are failing (seems to be a common theme... looks like the OE backend is treating it like CYX and making the sulfur neutral, leading to a radical error). Let me kick this around a little and see what I can do.

j-wags commented 10 months ago

Ah, and it turns out the OE backend just used a different substructure file that hadn't been regenerated. So I've done that here and now everything seems to be in line. This change will be included in the next release. Thanks a million for kicking this off, @pbuslaev!