Paolo Tosco e776a11b7d - Forcefield tests now use RDKit::feq() instead of RDKit::round()

2015-05-09 18:33:03 +01:00

..

test_data

- modified Code/GraphMol/AddHs.cpp so that hydrogens are not

2014-02-01 13:05:10 +01:00

AngleBend.cpp

- added C++ and Python helpers to retrieve force-field parameters

2014-11-17 05:51:20 +01:00

AngleBend.h

support copying ForceField objects

2015-03-11 03:06:32 +01:00

AngleConstraint.cpp

- fixed a bug in UFF/TorsionConstraint.cpp and MMFF/TorsionConstraint.cpp

2014-12-02 22:47:18 +00:00

AngleConstraint.h

support copying ForceField objects

2015-03-11 03:06:32 +01:00

BondStretch.cpp

- added C++ and Python helpers to retrieve force-field parameters

2014-11-17 05:51:20 +01:00

BondStretch.h

support copying ForceField objects

2015-03-11 03:06:32 +01:00

CMakeLists.txt

get this building on windows

2015-03-15 06:57:24 +01:00

Contribs.h

Created a new MMFF branch. I moved some files/folders from

2013-08-18 09:11:29 +02:00

DistanceConstraint.cpp

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

2013-12-02 19:58:29 +01:00

DistanceConstraint.h

support copying ForceField objects

2015-03-11 03:06:32 +01:00

Nonbonded.cpp

- added C++ and Python helpers to retrieve force-field parameters

2014-11-17 05:51:20 +01:00

Nonbonded.h

support copying ForceField objects

2015-03-11 03:06:32 +01:00

OopBend.cpp

- added C++ and Python helpers to retrieve force-field parameters

2014-11-17 05:51:20 +01:00

OopBend.h

support copying ForceField objects

2015-03-11 03:06:32 +01:00

Params.cpp

- fixed two minor bugs in MMFF code concerning the Badger-Herschbach-Laurie

2015-01-21 22:44:11 +00:00

Params.h

- fixed a bug in UFF/TorsionConstraint.cpp and MMFF/TorsionConstraint.cpp

2014-12-02 22:47:18 +00:00

PositionConstraint.cpp

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

2013-12-02 19:58:29 +01:00

PositionConstraint.h

support copying ForceField objects

2015-03-11 03:06:32 +01:00

StretchBend.cpp

- added C++ and Python helpers to retrieve force-field parameters

2014-11-17 05:51:20 +01:00

StretchBend.h

support copying ForceField objects

2015-03-11 03:06:32 +01:00

testMMFFForceField.cpp

- Forcefield tests now use RDKit::feq() instead of RDKit::round()

2015-05-09 18:33:03 +01:00

testMMFFForceField.h

- Added the std::fstream::binary flag in testMMFFForceField.cpp

2014-04-14 23:57:22 +01:00

TorsionAngle.cpp

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

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

TorsionAngle.h

support copying ForceField objects

2015-03-11 03:06:32 +01:00

TorsionConstraint.cpp

- fixed a bug in UFF/TorsionConstraint.cpp and MMFF/TorsionConstraint.cpp

2014-12-02 22:47:18 +00:00

TorsionConstraint.h

support copying ForceField objects

2015-03-11 03:06:32 +01:00