Greg Landrum fbedd5d025 handle missing paramters correctly

2007-10-14 06:40:45 +00:00

..

Wrap

move the Labute ASA calculation into c++; expose crippen contributions to python.

2007-10-13 09:31:23 +00:00

AtomPairs.cpp

this caused problems sometimes on windoes

2007-10-10 05:48:30 +00:00

AtomPairs.h

move torsions into C++ too

2007-10-08 06:16:50 +00:00

Crippen.cpp

handle missing paramters correctly

2007-10-14 06:40:45 +00:00

Crippen.h

move the Labute ASA calculation into c++; expose crippen contributions to python.

2007-10-13 09:31:23 +00:00

Makefile

move the Labute ASA calculation into c++; expose crippen contributions to python.

2007-10-13 09:31:23 +00:00

MolDescriptors.cpp

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

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

MolDescriptors.h

move the Labute ASA calculation into c++; expose crippen contributions to python.

2007-10-13 09:31:23 +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

move the Labute ASA calculation into c++; expose crippen contributions to python.

2007-10-13 09:31:23 +00:00

test_list.py

initial import

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

test.cpp

move the Labute ASA calculation into c++; expose crippen contributions to python.

2007-10-13 09:31:23 +00:00