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openforcefield / cmiles

Generate canonical molecule identifiers for quantum chemistry database
https://cmiles.readthedocs.io
MIT License
23 stars 7 forks source link

Updates for RDKit 2020 changes #44

Closed mattwthompson closed 3 years ago

mattwthompson commented 3 years ago

Description

This is kinda cheating, as it's stacking the deck with the expected RDKit output. But I'm not sure that's the wrong thing to do. There are numerous in-the-weeds changes in RDKit 2020, but we don't need to capture them unless we want to safely upconvert from the result of a CMILES using RDKit 2019 - something I'd like to avoid as much as possible.

This is all using 2020.03.6, although there should be a 2020.09.something version coming down the pipes soon.

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Notable points that this PR has either accomplished or will accomplish.

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Status

codecov-io commented 3 years ago

Codecov Report

Merging #44 into master will increase coverage by 39.04%. The diff coverage is n/a.

mattwthompson commented 3 years ago

Copying an important detail in one of the commit messages:

Note that OpenEye's behavior appears to be the same with the 2020 versions released so far, so no other changes should be necessary

I was just copying the file around to make it follow a similar structure to the RDKit tests

mattwthompson commented 3 years ago

Thanks @j-wags!