ptosco ba4a48ce05 - fixed a bug in Code/ForceField/MMFF/testMMFFForceField.cpp ...

- fixed a bug in Code/GraphMol/ForceFieldHelpers/MMFF/AtomTyper.cpp
  which caused misassignment of atom types in CYGUAN01 upon shuffling
  the order of atoms in the validation SDF files
- added checks for acos and asin function parameters to be within
  a (-1, 1) range

2014-06-01 16:23:03 +01:00

7.4 KiB

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