Greg Landrum a9e2447b28 another checkpoint; this seems to be working for the lipinksi and crippen descriptors

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

..

Wrap

change the semantics of the count-simulation in atom pair and topological torsion fps

2011-12-18 14:19:15 +00:00

CMakeLists.txt

initial pass here; note that this is really note done and that some files are temporary

2012-02-25 03:54:19 +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

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

2012-02-25 05:38:09 +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

add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java

2011-04-18 10:11:09 +00:00

MolDescriptors.h

add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java

2011-04-18 10:11:09 +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

fix and test issue 3433771

2011-11-05 05:51:27 +00:00

test.mt.cpp

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

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