Greg Landrum 13f49d1c87 add MACCS.h to headers list

2013-02-14 03:11:28 +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 MACCS.h to headers list

2013-02-14 03:11:28 +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

MACCS.cpp

change MACCS pattern 20 to match all Si atoms

2013-02-12 05:03:52 +00:00

MACCS.h

somewhat optimized version from Roger.

2013-02-10 04:18:19 +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

somewhat optimized version from Roger.

2013-02-10 04:18:19 +00:00

test_list.py

now all tests pass here as well

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