Greg Landrum 11c42cf1b2 fix an oversight: add getHashedMorganFingerprint

2012-07-02 07:03:55 +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

at this point I think all descriptors and fingerprints work

2012-02-25 07:14:29 +00:00

Fingerprints.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

Fingerprints.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

MorganFingerprints.cpp

fix an oversight: add getHashedMorganFingerprint

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

MorganFingerprints.h

fix an oversight: add getHashedMorganFingerprint

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

test1.cpp

fix an oversight: add getHashedMorganFingerprint

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

test_list.py

now all tests pass here as well

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