Ensure SD tags are parsed from `OEGraphMol`

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

311 stars 90 forks source link

Ensure SD tags are parsed from `OEGraphMol` #1778

Closed mattwthompson closed 10 months ago

mattwthompson commented 10 months ago

Possible fix for #1711 and downstream issues

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

codecov[bot] commented 10 months ago

Codecov Report

Merging #1778 (77f83b8) into main (779565b) will decrease coverage by 0.02%. The diff coverage is 100.00%.

Additional details and impacted files

mattwthompson commented 10 months ago

This appears to fix #1776 (🇺🇸):


In [1]: from openff.toolkit.topology import Molecule

In [2]: offmol = Molecule.from_smiles('COOH')

In [3]: offmol.properties['annotation'] = 'acetic acid'

In [4]: offmol.properties
Out[4]: {'annotation': 'acetic acid'}

In [5]: microstates = offmol.enumerate_protomers()

In [6]: [print(microstate.properties) for microstate in microstates]
{'annotation': 'acetic acid'}
Out[6]: [None]