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rdkit
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03c7d67112db697b22b3684ded9969e2d4142192
rdkit
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ForceField
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Greg Landrum
55010e7213
fix a warning and a round-off problem
2008-12-04 07:20:55 +00:00
..
UFF
fix and test sf.net issue2378119
2008-12-03 19:34:55 +00:00
Wrap
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
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
initial import
2006-05-06 22:20:08 +00:00
testForceField.cpp
fix a warning and a round-off problem
2008-12-04 07:20:55 +00:00