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ebc24efc4067536cbcd9befd711103e1925bdf3a
rdkit
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ForceField
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Sereina
26ab552232
fixes based on code review
2015-10-21 14:51:53 +02:00
..
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
Major conversion of std::string API to const std::string &
2015-09-25 15:15:59 -04:00
CMakeLists.txt
- added relative DistanceConstraints (i.e., +/- with respect
2013-12-02 19:58:29 +01:00
Contrib.h
fixes based on code review
2015-10-21 14:51:53 +02:00
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
