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

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

Subgraphs.cpp

This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties

2009-02-11 20:19:25 +00:00

Subgraphs.h

add an alternate approach for hashing fingerprints

2008-04-08 16:06:25 +00:00

SubgraphUtils.cpp

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

SubgraphUtils.h

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

test1.cpp

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

2006-05-06 22:54:39 +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