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Release_2016_03
rdkit/Code/GraphMol/ForceFieldHelpers/UFF
History
Paolo Tosco e4a9df4c89 - fixed a bug in getUFFAngleBendParams()
2016-04-08 00:07:00 +01:00
..
test_data
- 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
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