Ensure SD tags are parsed from OEGraphMol
#1778
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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] |
j-wags
approved these changes
Dec 1, 2023
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LGTM! I went down a rabbit hole trying to figure out if this would hit edge cases with multi-conformer mols in OETK but didn't find anything. Thanks @mattwthompson!
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Possible fix for #1711 and downstream issues