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ceb9953e6a678a2bfe32ba59ce3cf23e42188258
rdkit
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ForceField
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Paolo Tosco
e776a11b7d
- Forcefield tests now use RDKit::feq() instead of RDKit::round()
2015-05-09 18:33:03 +01:00
..
MMFF
- Forcefield tests now use RDKit::feq() instead of RDKit::round()
2015-05-09 18:33:03 +01:00
UFF
- Forcefield tests now use RDKit::feq() instead of RDKit::round()
2015-05-09 18:33:03 +01:00
Wrap
update some tests to ensure success on 32bit systems
2015-05-01 16:04:17 +02:00
CMakeLists.txt
- added relative DistanceConstraints (i.e., +/- with respect
2013-12-02 19:58:29 +01:00
Contrib.h
support copying ForceField objects
2015-03-11 03:06:32 +01:00
ForceField.cpp
support copying ForceField objects
2015-03-11 03:06:32 +01:00
ForceField.h
support copying ForceField objects
2015-03-11 03:06:32 +01:00
