pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00
Code Issues Packages Projects Releases Wiki Activity
3,645 Commits 44 Branches 202 Tags
2920a840c3547736cc64d7b6971094de85bb6581
Commit Graph

116 Commits

Author SHA1 Message Date
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
Greg Landrum
d2504ddb0a Fixes #190 2014-03-01 06:37:33 +01:00
Greg Landrum
75be63fd6b merge with trunk 2014-02-09 05:00:18 +01:00
Greg Landrum
deed4a9acf Merge branch 'Issue194_V3000MolWriter' 
Conflicts:
	Code/GraphMol/Chirality.cpp
	Code/GraphMol/FileParsers/test1.cpp
 2014-01-22 07:07:27 +01:00
Greg Landrum
c13a643e06 Fixes #191 2014-01-12 05:42:50 +01:00
Greg Landrum
924fc373ef Fixes #165 2013-12-31 07:52:08 +01:00
Greg Landrum
12ecae962e merge 2013-12-07 10:51:19 +01:00
Greg Landrum
9dca8636b7 Fixes #175 2013-12-07 08:26:58 +01:00
Greg Landrum
9d683b8401 remove debugs 2013-12-07 07:55:18 +01:00
Greg Landrum
0f92877061 stop messing up aromaticity and hybridization; 
all tests pass, but this is definitely not the most efficient thing.
 2013-11-30 08:07:09 +01:00
Greg Landrum
b072fc4b42 Fixes #141 2013-10-29 05:57:10 +01:00
Greg Landrum
73657cd33f add to python wrapper 2013-10-27 14:42:57 +01:00
Greg Landrum
395608ffc6 add MolOps::renumberAtoms() 2013-10-27 14:19:28 +01:00
Greg Landrum
1acae67cba Merge branch 'master' into PDB_29September2013 2013-10-08 05:51:57 +02:00
Greg Landrum
f629c1ea6d Fixes #116 2013-10-06 07:49:54 +02:00
Greg Landrum
2e1bb83ea0 add in-place form of mergeQueryHs() 2013-10-04 08:56:38 +02:00
Greg Landrum
c95d57aa54 add in-place form of addHs() 2013-10-04 07:58:53 +02:00
Greg Landrum
937ee9f60a add in-place form of removeHs() 2013-10-04 07:19:01 +02:00
ptosco
ec8eb5a1bf - Changed all occurrences of RDKit::PI into M_PI 
- added #ifdef M_PI (...) #endif in all relevant places
- made length() and sqLength() method consistent
  with respect to usage of pow(x, 2) vs x*x in
  Code/Geometry/point.h
- removed gzip-related boost.iostreams dependency and
  replaced with portable "cmake -E tar xzf" command
  in Code/ForceField/MMFF/CMakeLists.txt
 2013-09-20 17:45:41 +02:00
Greg Landrum
86b9e6b089 Fixes #72 2013-08-25 06:36:10 +02:00
Greg Landrum
0091417965 Fix #65 2013-07-09 14:54:32 +02:00
Greg Landrum
2cde2aae9f remove premature commit 2013-07-09 07:23:25 +02:00
Greg Landrum
6157ec6547 Fix #64 2013-07-09 07:19:24 +02:00
Greg Landrum
61f333db07 a couple copyright cleanups 2013-07-04 09:21:03 +02:00
Greg Landrum
6bc9a88b8b this was broken by the fix for #42 2013-07-04 08:19:57 +02:00
Greg Landrum
c53196e068 Fixes #42 2013-06-05 05:44:03 +02:00
Greg Landrum
0b45f3c320 fix GitHub issue 8 
This breaks the InChI python unit tests, so those need to be cleaned up.
 2013-03-01 06:54:33 +00:00
Greg Landrum
50bc499c20 fix for sf.net bug 274 2012-12-15 03:29:03 +00:00
Greg Landrum
5324c9c783 fix and test sf.net issue 272 2012-12-12 04:39:55 +00:00
Greg Landrum
294cb24de4 fix and test issue 266 2012-11-17 07:39:39 +00:00