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Release_2017_03
Commit Graph

81 Commits

Author SHA1 Message Date
Greg Landrum
103a84da4d Fix/github879 (#1354) 
* Fixes #879

* add warning to release notes
 2017-03-08 23:17:04 -05:00
Greg Landrum
ec50bf6a9d Fix for github874 (#877) 
* Fixes #874

* minor cleanup

* test for 874
 2016-04-23 11:53:13 -04:00
Nadine Schneider
d3f9d7c6e1 RDKFingerprint: add an unfolded count-based version of the RDKFingerprint 
- add a bitinfo map to the RDKFingerprint
- refactor some code to largely avoid code duplicates
 2016-04-01 09:10:47 +02:00
Greg Landrum
7bef06ee55 forgot to test to see if we were matching the first element 2016-03-15 16:13:08 -07:00
Greg Landrum
f05f7b0f8f Fixes #811 , but still needs the full set of tests run 2016-03-15 02:44:42 -07:00
Greg Landrum
fe7f6b29df Fixes #695 2015-12-18 12:45:17 +01:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Brian Kelley
bd4aabb4b9 Fixes include typo (incude) 2015-10-18 16:41:32 -04:00
Brian Kelley
ccb703de38 Silences more test warnings 2015-10-18 16:39:20 -04:00
Brian Kelley
54311dff9c Suppresses warnings in tests 2015-10-18 16:09:58 -04:00
Greg Landrum
f48812238d Fixes #352 2014-10-20 05:23:38 +02:00
Greg Landrum
89729f8e2f Fixes #334 2014-09-17 21:52:13 +02:00
Greg Landrum
7fdac1f3a4 Fixes #295 2014-08-11 15:34:02 +02:00
Greg Landrum
7306903ef7 use boost::flyweight to ensure thread-safe construction of the pattern fingerprint queries 2014-05-08 04:27:06 +02:00
Greg Landrum
34ab68ca2a introduce QueryBond::QueryMatch, as with QueryAtoms; 
all tests passing;
performance tests still needed
 2014-05-07 05:29:25 +02:00
Greg Landrum
12a97b3bd2 fixes the bug, but probably drastically drops the screenout rate 2014-05-06 03:25:20 +02:00
Greg Landrum
9f11a37753 test multi-threaded use of the pattern fingerprint; this passes on the mac, but I am skeptical about it 2014-04-28 11:53:43 +02:00
Greg Landrum
40d19aad14 Fixes #251 2014-04-21 06:28:39 +02:00
Sereina Riniker
a0aece7204 option useCounts for Morgan fingerprints updated 2014-03-28 08:58:21 +01:00
Sereina Riniker
cc75d0d20d new option useCounts for Morgan fingerprints 2014-03-27 17:36:39 +01:00
Greg Landrum
9e1fb4d19a fix a typo causing problems with older vc++ versions 2014-02-25 05:19:55 +01:00
Greg Landrum
7ffd918143 Fixes #195 2014-01-16 01:52:58 -05:00
Greg Landrum
6dd83d03f6 Fixes #151 2013-11-10 06:50:10 +01:00
Greg Landrum
00d350c000 Fixes #151 2013-11-10 06:07:49 +01:00
Greg Landrum
99f90961d7 more help for gcc 4.1 2013-10-17 04:05:14 +02:00
Greg Landrum
2b91c62d23 githut 25 tests 2013-05-01 03:43:53 +00:00
Greg Landrum
159e36e5fd add support for including chirality in the AtomPairs and TopologicalTorsions descriptors 2013-04-07 23:39:30 +00:00
Greg Landrum
11e09f7d8b further fingerprint improvements; 
remove unused arguments for the layered fingerprint
 2013-03-28 03:54:13 +00:00
Greg Landrum
29e36be8b4 back to the original fp hashing scheme + atom degrees 2013-03-25 14:39:52 +00:00
Greg Landrum
e4798fa498 another pass at getting the path canonicalization working 2013-03-25 09:13:58 +00:00
Greg Landrum
b3aa7e0a4e new hashing algorithm for path-based fingerprints pass 1; 
definitely some optimization work left to do, but this works and passes tests
 2013-03-17 11:29:59 +00:00
Greg Landrum
d1cae9346f an initial version of the "atomBits" feature for RDKit fingerprints 2013-03-12 04:39:43 +00:00
Greg Landrum
357f41cc5f somewhat optimized version from Roger. 
get the return vector the right size.
note: this still is not thread safe.
 2013-02-10 04:18:19 +00:00
Greg Landrum
a597e0ac0a add C++ implementation of MACCS keys 
(contribution from Roger Sayle)
 2013-02-09 16:01:07 +00:00
Greg Landrum
2936cec6ff add fromAtoms support for RDKit and layered fingerprints 2012-09-13 04:34:43 +00:00
Greg Landrum
d84d5218a9 further layeredfp2 improvements 2012-07-09 05:19:33 +00:00
Greg Landrum
11c42cf1b2 fix an oversight: add getHashedMorganFingerprint 2012-07-02 07:03:55 +00:00
Greg Landrum
1c95a978dd fix a typo 2012-04-06 05:42:53 +00:00
Greg Landrum
2bb34056dd 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
Greg Landrum
6dcbdb246b at this point I think all descriptors and fingerprints work 2012-02-25 07:14:29 +00:00
Greg Landrum
a99ad44859 clean up some compiler warnings 2011-12-31 15:58:57 +00:00
Greg Landrum
561b41522a fix issue 3415636 2011-09-30 05:53:00 +00:00
Greg Landrum
dac565e485 add the ability to ignore atoms in the TT and AP fingerprints 2011-06-15 03:20:10 +00:00
Greg Landrum
28747ea745 checkin some fragment and fingerprint changes. these are not yet well tested 2011-01-14 06:24:03 +00:00
Greg Landrum
3b3d44db16 remove exe property from source files 2011-01-13 04:22:56 +00:00
Greg Landrum
7baa1769fd switch to having the RDKit fingerprinter default to 2 bits per path instead of 4 2011-01-02 11:17:15 +00:00
Greg Landrum
9301733e6c another round of query fingerprint improvement 2010-11-20 15:23:42 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
ff7d14f692 include ring-membership by default in the morgan fps 2010-09-15 05:59:27 +00:00
Greg Landrum
6e31713dd9 correct handling of chirality and make it optional (now by default disabled); 
allow bond order to be ignored
 2010-09-04 05:54:27 +00:00