rdkit/Code/GraphMol/ForceFieldHelpers/UFF at Release_2016_03 - rdkit - Gitea: Git with a cup of tea

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History

Paolo Tosco e4a9df4c89 - fixed a bug in getUFFAngleBendParams()

2016-04-08 00:07:00 +01:00

..

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

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

AtomTyper.cpp

- fixed a bug in getUFFAngleBendParams()

2016-04-08 00:07:00 +01:00

AtomTyper.h

first pass, using google style

2015-11-14 14:58:11 +01:00

Builder.cpp

first pass, using google style

2015-11-14 14:58:11 +01:00

Builder.h

first pass, using google style

2015-11-14 14:58:11 +01:00

CMakeLists.txt

Test multi-thread safety for UFF and MMFF94. Both pass

2013-11-20 06:42:27 +01:00

test_list.py

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

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

testUFFHelpers.cpp

- fixed a bug in getUFFAngleBendParams()

2016-04-08 00:07:00 +01:00

UFF.h

first pass, using google style

2015-11-14 14:58:11 +01:00