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ca5edda7fb4ea9fd574d4300a6c4c2c535165aee
rdkit/Code/GraphMol/Fingerprints
History
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
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