Commit Graph

19 Commits

Author SHA1 Message Date
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
d50fd264f6 Change to const std::string & API 2015-09-25 15:15:21 -04:00
Greg Landrum
797db2fa82 remove Atom::setMass() 2015-03-22 17:57:04 +01:00
Greg Landrum
8846f4dbee Fixes #438 2015-02-21 14:20:47 +01:00
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
b45423be3e rename makeAtomNumEqualsQuery() to makeAtomNumQuery() 2013-12-14 09:14:57 +01:00
Greg Landrum
3e29434ecf add locale lock to mol2 and tdt parsers as well 2013-12-01 06:40:02 +01:00
Greg Landrum
1acae67cba Merge branch 'master' into PDB_29September2013 2013-10-08 05:51:57 +02:00
malteseunderdog
9e6f68255f Removed some superfluous changes (was including SmilesParse for
visual testing, extra whitespace etc.)
2013-10-05 11:16:28 +01:00
malteseunderdog
83ada4c9ce Fixed GitHub Issue #114
https://github.com/rdkit/rdkit/issues/114
2013-10-05 11:10:32 +01:00
Greg Landrum
937ee9f60a add in-place form of removeHs() 2013-10-04 07:19:01 +02:00
Greg Landrum
82129c3e13 fix and test Issue3399798 2011-08-30 09:13:07 +00:00
Greg Landrum
3b3d44db16 remove exe property from source files 2011-01-13 04:22:56 +00:00
Greg Landrum
14b4f70af2 fix issue 2727976 2009-04-03 09:11:43 +00:00
Greg Landrum
e05580e495 This is a sizeable one: change the way BGL is used so that atoms and bonds are stored as bundled properties
instead of using the property map interface.
A nice side-effect is that the wart of having to use property maps to loop over bonds or atom neighbors
is now gone.
This potentially breaks lots of client C++ code.
2009-02-11 20:19:25 +00:00
Greg Landrum
ca85699bef get this working properly on windows; update the explanatory comment about std::ios_base::binary 2009-01-14 06:06:31 +00:00
Greg Landrum
cfc3fcbd08 merge sybyl file parsers into trunk. These are revs831:895 from the branch 2008-11-25 06:04:17 +00:00