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rdkit
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0aa4cbbe10e5bdbc99d3df2c29ec2d5dd930fa93
rdkit
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ForceField
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Greg Landrum
d70b057444
fix an inefficiency here
2008-07-16 05:46:24 +00:00
..
UFF
catch a possible divide by zero
2008-05-19 09:33:14 +00:00
Wrap
this is a mass of cleanup stuff; mostly line endings
2008-07-07 13:21:24 +00:00
Contrib.h
cleanup and documentation changes
2007-11-14 06:09:52 +00:00
ForceField.cpp
fix an inefficiency here
2008-07-16 05:46:24 +00:00
ForceField.h
Refactor to use unsigned's where appropropriate
2008-01-03 14:47:38 +00:00
Jamfile
get things building on windows.
2008-04-08 18:24:56 +00:00
test_list.py
initial import
2006-05-06 22:20:08 +00:00
testForceField.cpp
Forcefield no longer relies on Point3D - it is assumed to work with the base class Point. A new data member d_dimension keep track of what dimension we live in
2006-10-19 23:25:29 +00:00