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The method getMapping is neither tested nor used in the gufe bindings, but is used in the examples #68

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hannahbaumann opened this issue Feb 24, 2025 · 0 comments

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@hannahbaumann
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As pointed out here (#60) , this method is not being tested, but is being used in examples (e.g. here

# Calculate the Maximum Common Subgraph (MCS) between
# the first two molecules in the molecule database
# ignoring hydrogens and depicting the mapping in a file
MC = lomap.MCS.getMapping(db_mol[0].getMolecule(), db_mol[1].getMolecule(), hydrogens=False, fname='mcs.png')
)
We should think about either removing the method (which is not used in the gufe_bindings) and update docs accordingly or keep it and add tests for it.

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