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Fix ligand from graphmol bug#145

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fix-ligand-from-graphmol-bug
Open

Fix ligand from graphmol bug#145
apayne97 wants to merge 3 commits into
mainfrom
fix-ligand-from-graphmol-bug

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@apayne97 apayne97 commented Apr 1, 2026

Description

While Ligand.from_oemol requires an OEMol input, the code mostly still works if provided an OEGraphMol object. Some API calls don't work, however - in particular NumConfs, as OEGraphMol objects can only have 1 conformer (whereas OEMol objects can have multiple). To preserve the ability to run Ligand.from_oemol with an OEGraphMol object, I've added a small test for this and made a small code to make sure that the .NumConfs method is only run with an OEMol object.

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  • Ready to go

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@apayne97 apayne97 linked an issue Apr 1, 2026 that may be closed by this pull request
@apayne97 apayne97 requested a review from chrisiacovella April 1, 2026 19:47
@apayne97 apayne97 added bug Something isn't working quick For PRs that should be quick to review labels Apr 1, 2026
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Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 61.99%. Comparing base (643e041) to head (63eff92).

❗ There is a different number of reports uploaded between BASE (643e041) and HEAD (63eff92). Click for more details.

HEAD has 18 uploads less than BASE
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unittests 19 1
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Fix Ligand from OEGraphMol bug

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