Commit Graph

23 Commits

Author SHA1 Message Date
Greg Landrum
c53af574e0 add a test for #713 2015-12-23 05:31:37 +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
5f59333a56 Silences unused parameters 2015-10-18 14:02:29 -04:00
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
7eca2ead35 Fixes #149 2014-01-01 09:24:06 +01:00
Greg Landrum
7b805988f1 rename AtomPeptideMonomerInfo->AtomPDBMonomerInfo;
remove element and charge fields
2013-08-20 17:07:37 +02:00
Greg Landrum
7e1843a2c5 initial set of tests in 2013-08-09 14:07:20 +02:00
Greg Landrum
ed84596422 fix and test issue 285 2013-02-01 04:12:41 +00:00
Greg Landrum
e55d73fa57 fix and test sf.net issue 280. 2013-01-08 12:56:24 +00:00
Greg Landrum
e7d25d7973 tests passing except reactions 2012-04-21 04:40:55 +00:00
Greg Landrum
d9949b6765 fixes and tests for sf.net issues 3496759, 3496799, and 3496800 2012-03-04 15:37:50 +00:00
Greg Landrum
33ed58db4d fix and test issue 3316407 2012-02-16 05:09:21 +00:00
Greg Landrum
c3c929f02d fix and test sf.net issue 3202580 2011-03-08 05:00:01 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
9edbb9909a more extensive testing of pickler 2010-06-17 05:53:37 +00:00
Greg Landrum
c425bc8c03 fix and test sf.net Issue2788233 2009-06-01 13:04:33 +00:00
Greg Landrum
6d3a9f6fb3 Check in a bunch of changes to fix radical handling.
These are connected to issues 2093420, 2091890, and 2091839
this still needs more testing.
2008-09-23 06:02:02 +00:00
Greg Landrum
900a5b4090 further serialization tests 2008-03-14 10:13:51 +00:00
Greg Landrum
4b44b8fde7 mols with queries weren't writeable into smarts; that's fixed now 2008-03-14 06:46:38 +00:00
Greg Landrum
9c7f33a5c8 merge changes from QuerySerialization_6March2008 branch, revs 555:563, into the trunk; 2008-03-12 06:11:39 +00:00
Greg Landrum
5d03333c22 setup svn keywords (should have done this before import... grn) 2006-05-06 22:54:39 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00