Greg Landrum 04dc23247e add additional forms of the morgan, atom-pair, and topological torsion fps

2010-07-02 04:17:21 +00:00

..

Wrap

add additional forms of the morgan, atom-pair, and topological torsion fps

2010-07-02 04:17:21 +00:00

CMakeLists.txt

move the AtomPair and TopologicalTorsion fingerprint code into the Fingerprints directory

2010-06-20 06:15:37 +00:00

Crippen.cpp

fix sf.net issue 1950302: typos in crippen parameter file

2008-05-06 05:58:43 +00:00

Crippen.h

fix sf.net issue 1950302: typos in crippen parameter file

2008-05-06 05:58:43 +00:00

Jamfile

minor updates

2010-06-23 04:15:38 +00:00

MolDescriptors.cpp

include all Hs, not just implicit ones in the molwt

2008-05-30 14:54:44 +00:00

MolDescriptors.h

move the AtomPair and TopologicalTorsion fingerprint code into the Fingerprints directory

2010-06-20 06:15:37 +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

doc updates and some minor formatting changes

2007-10-24 16:37:37 +00:00

test_list.py

now all tests pass here as well

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

test.cpp

move the AtomPair and TopologicalTorsion fingerprint code into the Fingerprints directory

2010-06-20 06:15:37 +00:00