Use mapped SMILES in `Molecule` hashing

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

MIT License

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Use mapped SMILES in `Molecule` hashing #1773

Closed mattwthompson closed 7 months ago

mattwthompson commented 7 months ago

Resolves #1772

[x] Tag issue being addressed
[x] Add tests
[x] Update docstrings/documentation, if applicable
[x] Lint codebase
[ ] Update changelog

codecov[bot] commented 7 months ago

Codecov Report

Merging #1773 (e0e862a) into main (779565b) will decrease coverage by 0.02%. The diff coverage is 100.00%.

Additional details and impacted files

mattwthompson commented 7 months ago

We decided to not update Molecule.__hash__ here, favoring downstream solutions for now.

If we do update this, using something like ordered_connection_table_hash might be better.