Greg Landrum 2b91c62d23 githut 25 tests

2013-05-01 03:43:53 +00:00

..

testExecs

initial import

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

AtomPairs.cpp

fix for GitHub issue 25

2013-05-01 03:02:19 +00:00

AtomPairs.h

add support for including chirality in the AtomPairs and TopologicalTorsions descriptors

2013-04-07 23:39:30 +00:00

CMakeLists.txt

rename layered fingerprint2 -> pattern fingerprint

2013-03-28 09:44:33 +00:00

Fingerprints.cpp

rename layered fingerprint2 -> pattern fingerprint

2013-03-28 09:44:33 +00:00

Fingerprints.h

rename layered fingerprint2 -> pattern fingerprint

2013-03-28 09:44:33 +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

PatternFingerprints.cpp

code cleanup

2013-03-29 17:16:29 +00:00

test1.cpp

githut 25 tests

2013-05-01 03:43:53 +00:00

test_list.py

now all tests pass here as well

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