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1f6589ef485fd167cfb8d6bca1ac0dcb8a8452dc
rdkit/Code/GraphMol/Descriptors
History
Greg Landrum f0b288cfed big changes again (repeat the 979, 980 disaster on the correct branch)
2009-02-04 20:13:44 +00:00
..
Wrap
big changes again (repeat the 979, 980 disaster on the correct branch)
2009-02-04 20:13:44 +00:00
AtomPairs.cpp
this is just a test
2008-12-08 06:34:45 +00:00
AtomPairs.h
this is just a test
2008-12-08 06:34:45 +00:00
Crippen.cpp
fix sf.net issue 1950302: typos in crippen parameter file
2008-05-06 05:58:43 +00:00
Crippen.h
fix sf.net issue 1950302: typos in crippen parameter file
2008-05-06 05:58:43 +00:00
Jamfile
this is just a test
2008-12-08 06:34:45 +00:00
MolDescriptors.cpp
include all Hs, not just implicit ones in the molwt
2008-05-30 14:54:44 +00:00
MolDescriptors.h
include all Hs, not just implicit ones in the molwt
2008-05-30 14:54:44 +00:00
MolSurf.cpp
move the Labute ASA calculation into c++; expose crippen contributions to python.
2007-10-13 09:31:23 +00:00
MolSurf.h
doc updates and some minor formatting changes
2007-10-24 16:37:37 +00:00
test_list.py
now all tests pass here as well
2009-02-03 05:26:10 +00:00
test.cpp
this is just a test
2008-12-08 06:34:45 +00:00
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