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fbedd5d0255322702ec2e737defbf7ac38bd0caa
rdkit/Code/GraphMol/Descriptors
History
Greg Landrum fbedd5d025 handle missing paramters correctly
2007-10-14 06:40:45 +00:00
..
Wrap
move the Labute ASA calculation into c++; expose crippen contributions to python.
2007-10-13 09:31:23 +00:00
AtomPairs.cpp
this caused problems sometimes on windoes
2007-10-10 05:48:30 +00:00
AtomPairs.h
move torsions into C++ too
2007-10-08 06:16:50 +00:00
Crippen.cpp
handle missing paramters correctly
2007-10-14 06:40:45 +00:00
Crippen.h
move the Labute ASA calculation into c++; expose crippen contributions to python.
2007-10-13 09:31:23 +00:00
Makefile
move the Labute ASA calculation into c++; expose crippen contributions to python.
2007-10-13 09:31:23 +00:00
MolDescriptors.cpp
setup svn keywords (should have done this before import... grn)
2006-05-06 22:54:39 +00:00
MolDescriptors.h
move the Labute ASA calculation into c++; expose crippen contributions to python.
2007-10-13 09:31:23 +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
move the Labute ASA calculation into c++; expose crippen contributions to python.
2007-10-13 09:31:23 +00:00
test_list.py
initial import
2006-05-06 22:20:08 +00:00
test.cpp
move the Labute ASA calculation into c++; expose crippen contributions to python.
2007-10-13 09:31:23 +00:00
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