Shape TK 1.6¶
- Fixed a bug where OEAddColorAtoms would 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 OEAddColorAtoms now 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::AsIs to not always start from the passed in positions.