Greg Landrum 5f24388119 rename argument to "fromAtoms"

2009-03-20 05:59:16 +00:00

..

Wrap

rename argument to "fromAtoms"

2009-03-20 05:59:16 +00:00

AtomPairs.cpp

add includeAtoms option to atompairs and topological torsions

2009-03-05 10:04:32 +00:00

AtomPairs.h

minor cleanup work

2009-03-05 10:16:16 +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

this is just a test

2008-12-08 06:34:45 +00:00

MolDescriptors.cpp

include all Hs, not just implicit ones in the molwt

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

MolDescriptors.h

include all Hs, not just implicit ones in the molwt

2008-05-30 14:54:44 +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

add includeAtoms option to atompairs and topological torsions

2009-03-05 10:04:32 +00:00