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02bcdcaaa3bf3a5e7fa6d9ae33e73c5a3542deaa
rdkit
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ForceField
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Greg Landrum
f0b288cfed
big changes again (repeat the 979, 980 disaster on the correct branch)
2009-02-04 20:13:44 +00:00
..
UFF
fix and test sf.net issue2378119
2008-12-03 19:34:55 +00:00
Wrap
big changes again (repeat the 979, 980 disaster on the correct branch)
2009-02-04 20:13:44 +00:00
Contrib.h
cleanup and documentation changes
2007-11-14 06:09:52 +00:00
ForceField.cpp
fix and test sf.net issue2378119
2008-12-03 19:34:55 +00:00
ForceField.h
Refactor to use unsigned's where appropropriate
2008-01-03 14:47:38 +00:00
Jamfile
this is probably a ways from done, but now at least we can run bjam under mingw without it immediately erroring out
2008-11-15 17:14:13 +00:00
test_list.py
now all tests pass here as well
2009-02-03 05:26:10 +00:00
testForceField.cpp
fix a warning and a round-off problem
2008-12-04 07:20:55 +00:00