OEMacroModelAtomTypesΒΆ

bool OEMacroModelAtomTypes(OEMolBase &mol)

This function sets the integer atom type property of every atom in a molecule to its MacroModel atom type. The integer atom type indices are defined in the OEMModType namespace, and each atom is assigned a value using the OEAtomBase::SetIntType method. The OEMacroModelAtomTypes function returns false if any atom was assigned type zero, i.e. unknown, and returns the value true otherwise.