rdkit

mirror of https://github.com/rdkit/rdkit.git synced 2026-06-05 22:04:27 +08:00

Files

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

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

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

Wrap

- Fixed a bug in Code/GraphMol/MolAlign/testMolAlign.cpp which caused

2014-01-24 14:20:34 +01:00

CMakeLists.txt

- added relative DistanceConstraints (i.e., +/- with respect