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Release_2016_03
Commit Graph

145 Commits

Author SHA1 Message Date
Greg Landrum
29b829f9b8 Fixes #962 (#1003) 2016-08-18 11:47:45 +02:00
Greg Landrum
3b2f5a5212 Fix github #908 2016-08-18 11:47:38 +02:00
Greg Landrum
d112cbb5e0 Fix github #868 2016-08-18 11:46:32 +02:00
Greg Landrum
f762346ced make the perchlorate cleanup pattern more generic to cover all halogenates; 
Fixes #115
 2016-04-01 07:54:32 +02:00
Greg Landrum
6a4a032e92 Fixes #518 2016-03-21 16:57:12 +01:00
Greg Landrum
d7d95dd684 an alternate approach to fixing #805 2016-03-13 04:21:36 -07:00
Greg Landrum
ed7b7b8a37 Fixes #805 2016-03-09 08:47:29 +01:00
Greg Landrum
027d231e38 add a test (still fails) 2016-03-09 07:27:11 +01:00
Greg Landrum
da46a3d80f Merge remote-tracking branch 'origin/master' into fix/Issue694 2016-02-20 02:35:29 +01:00
Greg Landrum
250a8abbd4 removed a diff-dropping 2016-02-17 05:57:08 +01:00
Greg Landrum
38f8a92d2b Fixes #754 2016-02-17 05:15:53 +01:00
Greg Landrum
b0b9ed632f add first test (it fails) 2016-02-17 05:15:30 +01:00
Greg Landrum
0ee4ce4b8c add a test 2016-02-16 14:02:33 +01:00
bp-kelley
84b4122f6b Merge pull request #759 from greglandrum/dev/github758 
Add argument to addHs allowing only certain Hs to be considered
 2016-02-12 17:24:08 -05:00
Greg Landrum
4f2aa0f51e Fixes #758 2016-02-08 16:11:22 +01:00
Juuso Lehtivarjo
2ad2b03c4a Bug fix to getShortestPath 2016-02-08 11:27:08 +02:00
Greg Landrum
70c2995cf8 Fixes #717 
This changes the CIPCode and CIPRank atom properties to no longer be computed properties.
Note: under linux I was unable to actually get the bug to manifest (converting the uint property to an int didn't cause problems), but that doesn't mean it shouldn't still be fixed.
 2016-01-06 03:45:14 +01:00
Greg Landrum
23d7df99f0 Fixes #678 2015-12-17 04:11:21 +01:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Greg Landrum
e37296d7c7 post review 2015-11-14 08:08:14 +01:00
Brian Kelley
54311dff9c Suppresses warnings in tests 2015-10-18 16:09:58 -04:00
Greg Landrum
c5a7371202 Fixes #584 2015-08-27 10:00:35 +02:00
Greg Landrum
8596c6f9ad add support for converting dummies to queries 2015-08-22 05:43:42 +02:00
Greg Landrum
a7383e7861 first pass at #567 2015-08-21 16:45:00 +02:00
Greg Landrum
cf17b14c12 add a couple more test cases that came up independently 2015-07-17 03:40:41 -04:00
Paolo Tosco
5dfbecd6d0 - fixed missed kekulization of aromatic carbocations such as cyclopropenyl 
and tropylium
 2015-07-17 01:00:34 +01:00
Paolo Tosco
48396640c1 - fixed lack of tropylium/ciclopropenyl cation aromaticity perception 
- added a test for allyl cation conjugation
- added a test for tropylium/ciclopropenyl cation aromaticity
 2015-07-16 20:05:46 +01:00
Greg Landrum
a7a2ee9a62 Fixes #526 2015-06-20 04:54:54 +02:00
Greg Landrum
672f8ea200 Fixes #510 2015-05-20 05:19:40 +02:00
Nadine Schneider
0cf0dd37ce Bugfix in SmilesWrite and some additional tests for getMolFrags function 2015-04-16 10:53:20 +02:00
Greg Landrum
fba1bf24ee update expected results 2015-04-10 09:44:32 +02:00
Nadine Schneider
5d963846b8 merge 2015-04-10 09:44:18 +02:00
Greg Landrum
ebaf3aff89 additional test related to #432 2015-03-21 07:17:09 +01:00
Greg Landrum
2f77e5e6cd Fixes #447 2015-03-19 07:19:47 +01:00
Greg Landrum
74125f685c Fixes #443 2015-03-05 06:38:38 +01:00
Greg Landrum
7932b3d7d8 Fixes #441 2015-03-01 06:56:42 +01:00
Greg Landrum
4363ac9338 Fixes #432 2015-02-21 08:15:58 +01:00
Nadine Schneider
d9fcb23f9a Fix in molopstest 2015-02-12 09:04:16 +01:00
Greg Landrum
a0a02b4a99 merge on master 2015-02-03 16:41:46 +01:00
Greg Landrum
877d59499c Fixes #418 2015-01-30 06:34:42 +01:00
Greg Landrum
6d7b2b0914 merge with master 2015-01-22 06:30:51 -05:00
Brian Kelley
95a92282d1 Dictionary access is saniztized and optimized. 
o rdkit gains a RDKit::common_properties namespace that contains common string value properties

 o Dict.h and below gain getPropIfPresent that attempts to retrieve a property and returns
  true/false on success or failure.  This is used to optimize access.

 o rdkit learns how to pass property keys by reference, not value.

A new namespace has been added to RDKit, common_properties
that contains the std::string values for commonly used
properties.  This helps to avoid typos in string values
but also avoids a creation of std::strings from character
values.  All accessors (has/get/clear and getPropIfPresent) now pass
the key by reference.

Additionally, getPropIfPresent removes the double lookup
of hasProp/getProp which can be a significant speedup
in the smiles and smarts parsers (10-20%)
 2015-01-15 12:23:29 -05:00
Greg Landrum
a9b0c2a524 molopstest now passing 2014-12-29 07:38:20 +00:00
Greg Landrum
6a297297a1 Merge remote-tracking branch 'origin/master' into NewCanonicalization_24July2014 2014-08-27 03:48:51 +02:00
Greg Landrum
ee8b94b134 Fixes #317 2014-08-25 06:52:45 +02:00
Greg Landrum
326fdc0463 Merge remote-tracking branch 'origin/master' into NewCanonicalization_24July2014 2014-08-21 05:08:56 +02:00
Greg Landrum
e5a5e89ec3 Fixes #304 2014-08-07 07:30:29 +02:00
Greg Landrum
6f909ed449 switch chirality to using unsigned ints 2014-07-27 08:09:00 +02:00
Greg Landrum
e4cfc340a4 support white and black lists for getMolFragsWithQuery 2014-03-25 08:18:30 -04:00
Greg Landrum
196c2278fb Fixes #234 2014-03-17 08:33:07 +01:00