Greg Landrum 8e731f9e70 move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code; ...

At some point the BalabanJ calculation, still in MolDiscriminators.cpp, should be 
moved to MolDescriptors.

2009-04-10 04:09:49 +00:00

..

testExecs

initial import

2006-05-06 22:20:08 +00:00

bench.cpp

initial import

2006-05-06 22:20:08 +00:00

bond-query.cdxml

initial import

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cmd_match.cpp

initial import

2006-05-06 22:20:08 +00:00

Jamfile

move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;

2009-04-10 04:09:49 +00:00

list-query.cdxml

initial import

2006-05-06 22:20:08 +00:00

regress.txt

initial import

2006-05-06 22:20:08 +00:00

SubstructMatch.cpp

merge changes from revs991:996 on Ullmann_9Feb2009 branch;

2009-02-28 16:52:06 +00:00

SubstructMatch.h

initial commit: passes all tests and seems to be faster than the original code

2009-02-09 16:19:31 +00:00

SubstructUtils.cpp

merge changes from revs991:996 on Ullmann_9Feb2009 branch;

2009-02-28 16:52:06 +00:00

SubstructUtils.h

merge changes from revs991:996 on Ullmann_9Feb2009 branch;

2009-02-28 16:52:06 +00:00

test1.cpp

initial commit: passes all tests and seems to be faster than the original code

2009-02-09 16:19:31 +00:00

test2.cpp

setup svn keywords (should have done this before import... grn)

2006-05-06 22:54:39 +00:00

test_list.py

now all tests pass here as well

2009-02-03 05:26:10 +00:00

ullmann.hpp

use vertex degree to prune matches

2009-02-09 16:49:26 +00:00

UnitTestSubstruct.py

initial import

2006-05-06 22:20:08 +00:00