Greg Landrum cdaaed4d56 sync back to trunk

2013-01-13 10:15:55 +00:00

..

Wrap

add the kappa descriptors

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

CMakeLists.txt

add cmake configure variable to make multi-threaded stuff optional

2012-12-17 04:07:20 +00:00

ConnectivityDescriptors.cpp

remove getNumExplicitHs; change getTotalNumHs

2012-12-08 07:05:00 +00:00

ConnectivityDescriptors.h

add the kappa descriptors

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

Crippen.cpp

backup commit; not actually working yet

2012-12-08 06:06:53 +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

remove getNumExplicitHs; change getTotalNumHs

2012-12-08 07:05:00 +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

remove getNumExplicitHs; change getTotalNumHs

2012-12-08 07:05:00 +00:00

MolDescriptors.h

initial pass at c++ implementation of some connectivity descriptors

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

MolSurf.cpp

remove getNumExplicitHs; change getTotalNumHs

2012-12-08 07:05:00 +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

typo fix

2013-01-10 03:42:23 +00:00