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

..

MMFF

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

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

UFF

remove more clang warnings

2013-12-02 04:46:46 +01:00

Wrap

- replaced the call to sanitizeMMFFMol() in the MMFFMolProperties

2013-10-01 23:16:15 +02:00

CMakeLists.txt

- I have made MMFF atom typing more robust since I realized that

2013-09-16 12:08:02 +02:00