Shape TK 1.6¶
Fixed a bug where
OEAddColorAtomswould not correctly add color atoms to a molecule that had the IntType field on atoms filled from a previous calculation. IntType is scratch space on atoms, so
OEAddColorAtomsnow clears the IntType before adding color atoms to a molecule.
Changed one of the cation definitions in ImplicitMillsDean force field from the too general (“n:1anaa1”) to the more specific (“n:1cncc1”).
Fixed a bug that caused
OEBOOrientation::AsIsto not always start from the passed in positions.