Greg Landrum
108d84ab1e
Switch from boost::thread to std::thread ( #1745 )
...
* boost::thread mostly gone... still need to get rid of once
everything compiles
* replace boost::call_once
* remove link-time dependency on boost::thread
* first pass at using async
* switch to using async everywhere
2018-02-22 03:43:07 +01:00
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
6ed76d9fff
Expose the MolBundle to python ( #1583 )
...
* backup
* initial mol bundle wrapper
* Move the substructure matching wrapper code to a template header file to clean stuff up.
* update python docs
2017-09-26 13:00:53 -04:00
Greg Landrum
7c0bb0b743
clang-tidy output
2017-04-22 17:09:24 +02:00
Greg Landrum
1c56b07f66
cleanups of RDLog's tee behavior ( #926 )
...
- rename RDLog::AddTee()->RDLog::SetTee()
- remove a leak when RDLog::SetTee() (formerly AddTee()) is called twice
- add RDLog::ClearTee() method to allow RDLog::SetTee() to be safely used with a stream that goes out of scope.
2016-05-30 10:04:59 -04:00
Greg Landrum
b9ba12f8f9
Remove extra calls to python::register_exception_translator
2016-03-01 06:36:54 +01:00
Greg Landrum
c6e906bc53
Fixes #750
2016-01-29 06:05:10 +01:00
Brian Kelley
f1d79f41a1
Removed testing code, make logging release GIL, added better tests
2016-01-27 17:36:46 -05:00
Brian Kelley
7ba6f895fb
Removes INFO and DEBUG Logs from Python
2016-01-27 17:26:44 -05:00
Brian Kelley
63e21bc7dd
Adds support for capturing RDLogs in Python StdErr streams
...
Adds four basic logging functions to Chem that log through the C++
logging mechanism:
Chem.LogWarningMsg(msg)
Chem.LogInfoMsg(msg)
Chem.LogErrorMsg(msg)
Chem.LogDebugMsg(msg)
And a Wrapper to enable logs to be mirrored in Python SysStderr. One of
the nicer features of this logging system, is that Threaded logging is
synchronized to Python where it is interleaved in raw C++ logging.
Chem.WrapLogs()
2016-01-26 13:56:38 -05:00
Brian Kelley
cc16d1493e
Moves Invariant exception to rdBase adds test.
2016-01-21 12:23:09 -05:00
Brian Kelley
daf8005637
Adds translate_invariant_error for better python exceptions
2016-01-21 12:22:44 -05:00
Greg Landrum
79e1f8b1fa
compiles without numpy warnings, all tests pass on ubuntu 15.04 with numpy 1.10
2015-11-28 06:49:34 +01:00
Greg Landrum
e08e0d16d8
first pass, using google style
2015-11-14 14:58:11 +01:00
Greg Landrum
5618819c64
merge #641
2015-11-14 05:03:24 +01:00
Brian Kelley
dd05026901
Fixes unused parameter warning
2015-10-18 16:47:23 -04:00
Paolo Tosco
eaa187b03d
- added ResonanceMolSupplier
...
- added overloaded SubstructMatch() version supporting ResonanceMolSupplier
- added relevant Python wrappers
- added C++/Python tests
2015-10-04 23:21:28 +01:00
Riccardo Vianello
3358ec5925
initial set of changes introducing python3 support
2014-06-17 18:26:41 +02:00
Greg Landrum
aef75dced2
Progress towards #181
2013-12-14 15:45:45 +01:00
Greg Landrum
dcbceede73
initial python wrapper support (no tests yet)
2013-08-22 05:57:18 +02:00
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
c9eb4e91e1
merge revs 736:741 from branch http://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/NumPyPort_27June2008
...
This removes the numeric python dependency and switches to relying on numpy.
current status of tests from branch: pass on lin32 and 64 and win32.
2008-07-05 07:42:38 +00:00
Greg Landrum
37d96faca8
expose RingInfo structure
2007-08-03 04:49:52 +00:00
Greg Landrum
4e7d182fcc
Support editable molecules in Python.
...
This is Feature Request #1764162
http://sourceforge.net/tracker/index.php?func=detail&aid=1764162&group_id=160139&atid=814653
This implementation has been tested on Windows
2007-07-31 05:30:11 +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
