Greg Landrum f482bf63b3 add MACCS fingerprints to python wrapper

2013-02-09 16:12:04 +00:00

..

Wrap

add MACCS fingerprints to python wrapper

2013-02-09 16:12:04 +00:00

CMakeLists.txt

add missing headers for "make install"

2013-02-05 04:57:59 +00:00

ConnectivityDescriptors.cpp

add the kappa descriptors

2012-10-28 17:00:29 +00:00

ConnectivityDescriptors.h

add the kappa descriptors

2012-10-28 17:00:29 +00:00

Crippen.cpp

add support for getting crippen atom type information more easily

2013-01-16 12:51:56 +00:00

Crippen.h

add support for getting crippen atom type information more easily

2013-01-16 12:51:56 +00:00

Lipinski.cpp

fix a dumb typo

2012-03-12 07:07:55 +00:00

Lipinski.h

add an amide bond count calculator; add molecular formula calculator; add alternate method for converting torsion and atom-pair fps to bit vects

2011-12-16 04:17:28 +00:00

MolDescriptors.cpp

further improvements to isotopes in molecular formulas

2012-08-21 13:33:12 +00:00

MolDescriptors.h

initial pass at c++ implementation of some connectivity descriptors

2012-10-27 15:24:35 +00:00

MolSurf.cpp

clean up some compiler warnings

2011-12-31 15:58:57 +00:00

MolSurf.h

move the _VSA descriptors into C++

2011-03-21 05:02:12 +00:00

test_list.py

now all tests pass here as well

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

test.cpp

add support for getting crippen atom type information more easily

2013-01-16 12:51:56 +00:00