ptosco 57147304bb - Replaced the setupMMFFForceField() function (which returned a pointer ...

to a newly allocated MMFFMolProperties object) with a simple
  constructor of the MMFFMolProperties object
- Replaced in a few MMFF-related functions the "ROMol *" argument
  with a "ROMol &" argument for consistency with similar RDKit
  functions
- Renamed the SetupMMFFForceField() function in Python into
  GetMMFFMolProperties() for consistency
- Updated the MMFF tests according to the aforementioned changes
  in the API

2013-09-28 18:45:51 +02:00

..

MMFF

- Replaced the setupMMFFForceField() function (which returned a pointer

2013-09-28 18:45:51 +02:00

UFF

- Implemented a hack to improve the UFF-generated geometries of 3- and

2013-09-24 14:45:08 +02:00

Wrap

- Replaced the setupMMFFForceField() function (which returned a pointer

2013-09-28 18:45:51 +02:00

CMakeLists.txt

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

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

Contrib.h

update copyright statements

2010-09-26 17:04:37 +00:00

ForceField.cpp

another update

2012-02-25 16:27:54 +00:00

ForceField.h

update copyright statements

2010-09-26 17:04:37 +00:00