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

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

..

CMakeLists.txt

update a couple build files

2011-03-28 11:08:04 +00:00

rdMolDescriptors.cpp

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

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

test_list.py

get the new lapack-free version working on windows

2009-10-31 05:24:15 +00:00

testMolDescriptors.py

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