Greg Landrum 20096c76a9 refactoring of the BitVect interface to make capitalization consistent ...

w/ the rest of the RDKit. i.e.: SetNumBits -> setNumBits

2010-05-30 15:15:46 +00:00

..

test_data

initial import

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

testExecs

initial import

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

Wrap

make python wrappers and tests optional

2010-01-22 11:22:58 +00:00

CMakeLists.txt

remove lapack stuff from cmake build system

2009-11-01 11:01:24 +00:00

FragCatalogEntry.cpp

get the new lapack-free version working on windows

2009-10-31 05:24:15 +00:00

FragCatalogEntry.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

FragCatalogUtils.cpp

remove lapack/blas dependency from the GraphMol/Subgraphs area; needs docs and testing on other systems

2009-10-30 09:30:27 +00:00

FragCatalogUtils.h

initial import

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

FragCatGenerator.cpp

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

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

FragCatGenerator.h

initial import

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

FragCatParams.cpp

merge in the changes from the 64 bit port branch r703:717

2008-06-11 05:01:17 +00:00

FragCatParams.h

initial import

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

FragFPGenerator.cpp

refactoring of the BitVect interface to make capitalization consistent

2010-05-30 15:15:46 +00:00

FragFPGenerator.h

initial import

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

Jamfile

remove lapack/blas dependency from the GraphMol/Subgraphs area; needs docs and testing on other systems

2009-10-30 09:30:27 +00:00

test1.cpp

refactoring of the BitVect interface to make capitalization consistent

2010-05-30 15:15:46 +00:00

test_list.py

now all tests pass here as well

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