Greg Landrum dac565e485 add the ability to ignore atoms in the TT and AP fingerprints

2011-06-15 03:20:10 +00:00

..

Wrap

add the ability to ignore atoms in the TT and AP fingerprints

2011-06-15 03:20:10 +00:00

CMakeLists.txt

move the _VSA descriptors into C++

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

Crippen.cpp

move lipinski descriptors to C++.

2011-03-14 10:24:42 +00:00

Crippen.h

move lipinski descriptors to C++.

2011-03-14 10:24:42 +00:00

Lipinski.cpp

back out some of the changes from rev1663.

2011-03-16 04:39:07 +00:00

Lipinski.h

back out some of the changes from rev1663.

2011-03-16 04:39:07 +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 from clang

2011-05-26 02:36:23 +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 isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java

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