Add bond information when loading Conformers from rdkit.Mol objects. This will make the MMFF94Calculator more robust as it is not trying to overwrite bond information with rdDetermineBonds every time a new molecule is minimised.
See this StrainRelief MR for an example.
Add bond information when loading
Conformersfromrdkit.Molobjects. This will make theMMFF94Calculatormore robust as it is not trying to overwrite bond information withrdDetermineBondsevery time a new molecule is minimised.See this StrainRelief MR for an example.