Greg Landrum 6f9de0cff6 add some mol formula tests

2012-08-24 11:36:51 +00:00

..

Wrap

add some mol formula tests

2012-08-24 11:36:51 +00:00

CMakeLists.txt

another update

2012-02-25 16:27:54 +00:00

Crippen.cpp

another checkpoint; this seems to be working for the lipinksi and crippen descriptors

2012-02-25 05:38:09 +00:00

Crippen.h

another checkpoint; this seems to be working for the lipinksi and crippen descriptors

2012-02-25 05:38:09 +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

further improvements to isotopes in molecular formulas

2012-08-21 13:33:12 +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

further improvements to isotopes in molecular formulas

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