Greg Landrum d0778ecb8c sync with trunk

2012-12-22 03:42:58 +00:00

..

testExecs

initial import

2006-05-06 22:20:08 +00:00

AtomPairs.cpp

first pass at adding support for atom invariants in the rdkit, atom-pairs, and topological torsions fingerprints

2012-03-25 12:58:42 +00:00

AtomPairs.h

first pass at adding support for atom invariants in the rdkit, atom-pairs, and topological torsions fingerprints

2012-03-25 12:58:42 +00:00

CMakeLists.txt

add cmake configure variable to make multi-threaded stuff optional

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

Fingerprints.cpp

add a couple extra rings and fix a typo

2012-12-04 10:54:44 +00:00

Fingerprints.h

add fromAtoms support for RDKit and layered fingerprints

2012-09-13 04:34:43 +00:00

MorganFingerprints.cpp

remove getNumExplicitHs; change getTotalNumHs

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

MorganFingerprints.h

fix an oversight: add getHashedMorganFingerprint

2012-07-02 07:03:55 +00:00

test1.cpp

add fromAtoms support for RDKit and layered fingerprints

2012-09-13 04:34:43 +00:00

test_list.py

now all tests pass here as well

2009-02-03 05:26:10 +00:00