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

..

testData

add a test

2007-08-03 03:55:13 +00:00

ChemTransforms.cpp

in replaceCore: support labelling dummies with the index of the corresponding atom in the core

2008-11-06 09:10:38 +00:00

ChemTransforms.h

in replaceCore: support labelling dummies with the index of the corresponding atom in the core

2008-11-06 09:10:38 +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

test_list.py

now all tests pass here as well

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

testChemTransforms.cpp

in replaceCore: support labelling dummies with the index of the corresponding atom in the core

2008-11-06 09:10:38 +00:00