Commit Graph

28 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
Greg Landrum
769e6648e4 Fixes #1489 (#1556)
* move the describeQuery functions to the RDKit namespace.
They are generally useful

* Fixes #1489
2017-09-11 08:34:25 -04:00
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
Greg Landrum
e625c58bab Add cis/trans tags to double bonds (#1316)
* add cis and trans to bond stereo

* compiles, does not work

* tests all pass

* Whitespace cleanup to recent changes.

* C++ test case for Bond::setStereo using Bond::STEREOCIS and Bond::STEREOTRANS

* Adding a PRECONDITION to Bond::setStereo to make sure the stereo atoms
are already specified if CIS or TRANS is being specified.

E/Z is technically defined by the topology of the molecule so the
stereo atoms are redundant (easier to understand and use!), but
ultimately redundant with the graph. However, CIS and TRANS is _only_
defined in this usage as the orientation of the atoms in the
getStereoAtoms vector.

* Exposing Bond::setStereo to Python and adding test cases to make sure
it can be used to set CIS/TRANS stereochemistry.

* verify substructure matching works

* Adding Bond::setStereoAtoms to C++ Bond class.

This allows setting the atoms to be considered for CIS or TRANS
directly without a much more costly determination of ranking that E/Z
requires.

* Wrap Bond::SetStereoAtoms into python with a new type of test case.

* docs
2017-02-26 08:15:44 -05:00
Greg Landrum
7c964a752f Fixes #1051 2016-09-02 11:23:43 +02:00
Greg Landrum
d2d0071373 Fixes #955 (#956) 2016-06-24 07:42:46 -04:00
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
Brian Kelley
1b69b940a8 Converts RuntimeError to better described ValueError 2016-01-17 16:33:34 -05:00
Brian Kelley
5c398036da Adds GetPropsAsDict to Mol/Atom/Bond 2015-12-21 08:44:59 -05:00
Brian Kelley
ae49289a62 Changes GetUInt to GetUnsigned 2015-12-21 08:44:33 -05:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Brian Kelley
403a3d6b7c Suppresses Boost warnings 2015-10-18 13:41:03 -04:00
Brian Kelley
93f31d07cd RDKit python API learns Atom/Bond Queries on properties
BondQuery was exposed to python
Atoms and Bonds can now set and Query String/Int/Bool
 and Double properties through python.
2015-03-11 23:22:35 -04:00
Greg Landrum
1567ec4462 add getFullDescription() to Query;
Fixes #287
2014-05-22 15:18:07 +02:00
Greg Landrum
3b0c72c4bf initial pass at ZBO support.
does not yet handle the HYD and ZCH lines
2013-11-30 06:58:03 +01:00
Greg Landrum
d839172af8 Fixes #48 2013-06-10 05:54:07 +02:00
Greg Landrum
01afbca87b add ClearProp() method to atoms and bonds; modify Mol.ClearProp() so that it no longer raises an exception when the property is not there 2012-12-01 06:28:00 +00:00
Greg Landrum
0061d13d0f fix and test sf.net issue 251 2012-09-14 16:17:54 +00:00
Greg Landrum
8fac91de36 very minor optimization in the smiles parser;
support allBondsExplicit argument in Bond.GetSmarts() from python
2012-03-28 07:06:44 +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
845687f6f3 expose Bond.GetOwningMol();
> fix and test issue 3007178
2010-05-26 16:18:43 +00:00
Greg Landrum
a5c010c91e add GetPropNames methods to Atoms and Bonds 2009-04-05 13:15:22 +00:00
Greg Landrum
9663bcf011 don't expose Bond.SetStereo (sf.net bug 1944575) 2008-04-17 04:00:17 +00:00
Greg Landrum
15a3b9b4c6 add HasQuery and GetSmarts methods 2007-08-03 16:48:45 +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