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22 Commits

Author SHA1 Message Date
Greg Landrum
87786c08b5 Merge branch 'master' into modern_cxx 
# Conflicts:
#	.travis.yml
#	Code/GraphMol/FileParsers/MolFileParser.cpp
#	Code/GraphMol/FileParsers/MolFileStereochem.cpp
#	Code/GraphMol/ForceFieldHelpers/UFF/testUFFHelpers.cpp
#	Code/GraphMol/MolAlign/testMolAlign.cpp
#	Code/GraphMol/MolDraw2D/MolDraw2D.cpp
#	Code/GraphMol/MolDraw2D/Wrap/rdMolDraw2D.cpp
#	Code/GraphMol/QueryOps.cpp
#	Code/GraphMol/ROMol.cpp
#	Code/GraphMol/SmilesParse/test.cpp
#	Code/GraphMol/Trajectory/Trajectory.cpp
#	Code/GraphMol/Wrap/Atom.cpp
#	Code/GraphMol/Wrap/Bond.cpp
#	Code/GraphMol/new_canon.cpp
#	Code/RDGeneral/testDict.cpp
#	Code/SimDivPickers/Wrap/MaxMinPicker.cpp
 2017-10-05 05:58:38 +02:00
Brian Kelley
2fbf74c06e Fixes double free for Dict::update (#1571) 
* Fixes double free for Dict::udpate

* fix a leak

* Dict.update now behaves like python's update (i.e. replaces existing values)
 2017-09-16 04:44:50 +02:00
Brian Kelley
6a76fc9381 Dev/add update props api (#1479) 
* Adds RDProps updateProps API point

* AdjustQuery now copies over original atom data to the query ato

* Preserves existing data on the replacing atom

* Exposes preserveProps to Python replaceAtom/Bond
 2017-07-10 04:38:59 +02:00
Brian Kelley
b76af93513 Dev/add update props api (#1479) 
* Adds RDProps updateProps API point

* AdjustQuery now copies over original atom data to the query ato

* Preserves existing data on the replacing atom

* Exposes preserveProps to Python replaceAtom/Bond
 2017-07-10 04:36:12 +02:00
Greg Landrum
915cf08faa run clang-format with c++-11 style over that 2017-04-22 17:19:10 +02:00
Greg Landrum
7c0bb0b743 clang-tidy output 2017-04-22 17:09:24 +02:00
Brian Kelley
ddf7c73b50 Adds Atom atom map and rlabel apis (#1004) 
* Adds Atom atom map and rlabel apis

* Moves RLabels to their own namespace, adds other properties.

* Removes namespaces, liberally adds Atom to function names.

* move detail::computedPropName to RDKit::detail::computedPropName
 2016-08-11 04:46:41 +02:00
Greg Landrum
455c188b00 Fixes #940 (#941) 
* Fixes #940

* ensure RWMol ctors also initialize properly

* cleanup when replacing non-POD with POD
 2016-06-14 07:47:15 +02:00
Brian Kelley
2debdfde0d Adds RDAny (smaller generic holder) Updates all used dictionaries (#896) 
* Adds RDAny (smaller generic holder) Updates all used dictionaries

This is an API compliant version of the current rdany system,
but uses a lot less memory in practice.

* Removes code duplication

* Converts CHECK_INVARIANT to TEST_ASSERT

* Fixes DoubleTag issue

* Adds Bool to DoubleMagic implementation

* Removes reference to property pickler
 2016-05-29 17:04:21 +01:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Greg Landrum
4ace62f019 remove more clang warnings 2013-12-02 05:10:23 +01:00
Greg Landrum
e196794970 go back to using strings in the dictionary to avoid the memory leaks 2013-07-17 12:58:57 -04:00
Greg Landrum
a79623737e initial attempt at switching to a const char * dict 2013-07-16 03:01:13 -04:00
Greg Landrum
5542938c03 backup 2013-07-16 02:28:38 -04:00
Greg Landrum
632241886e Dict tests now pass 2013-07-15 18:05:25 +02:00
Greg Landrum
b805eaae80 Fixes #50 2013-06-12 05:51:32 +02:00
Greg Landrum
be39e8198f allow Dicts to convert from string or char * to numeric types; 
this is the fix for issue288
 2013-02-04 04:51:51 +00:00
Greg Landrum
3b3d44db16 remove exe property from source files 2011-01-13 04:22:56 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
4ea82818a6 switch away from using the old, unsupported boost::log stuff. 
This "lookalike" implementation is much cruder than the real thing and does not really support
enabling and disabling logs, or associating them with files, but those components were not being
particularly used in the RDKit anyway.
 2008-04-06 09:12:02 +00:00
Greg Landrum
e6604b4208 refactor the Dict a bit 2008-03-28 08:27:25 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00