mmff bug #31
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mmff bug #31
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This was referenced Dec 10, 2025
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Bug: MMFF fails if the input molecule has bonds but
rdDetermineBonds.DetermineBondsfails to recreate them.Solution: Pass bond information between
ase.Atomsandrdkit.Molrepresentations and only useDetermineBondswith MMFF94 if the mol has no bonds.