Paolo Tosco
c08ea49bda
- enable building DLLs on Windows ( #1861 )
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* - enable building DLLs on Windows
* - export.h and test.h are now auto-generated by CMake
2018-05-16 08:42:41 +02:00
greg landrum
f051e329fd
changes to get wrapper builds working on windows with VS2017
2018-04-11 15:28:58 +02:00
Greg Landrum
b8738361f1
Fixes #1776 ( #1780 )
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* add wrapper for reaction fingerprints.
Fixes #1776
* Move definitions of default fingerprint params to .cpp file.
* just a kick to get travis to run
2018-03-20 10:10:40 -04:00
Paolo Tosco
5649405444
Fixes Java wrapper build error with Boost 1.64 ( #1613 )
2017-11-15 06:36:15 +01:00
Brian Kelley
e70599a12e
Dev/pickle properties ( #1277 )
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* Adds pickling of properties (optional)
* Ignores RDKit::Dict::Pairs - previously private
* Fixes AllProps definition
* Fixes BondProps seperation
* Fixes reaction pickling - Adds ability to pickle atom + QueryAtom
* Bumps pickle version
* Removes fugly post-increments
* Changes Default to NoProps
* Tests more options for pickling
* Runs clang format
* Adds get/setDefaultPropertyPickleOptions, exposes to python
* turns tests back on.
* Fixes enum (clang was allowing c++11 semantics)
* Adds global settings test
* Code/GraphMol/testPicklerGlobalSettings.cpp
2017-02-09 16:06:01 +01:00
Brian Kelley
092ab6ff12
Fixes csharp build for 64 bit systems ( #1098 )
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* Fixes csharp build for 64 bit systems
* Need to support make and make install stages
* switch to an alternate strategy and get it working for the java wrappers too
this now builds for me on 64bit win10 with MSVC14
* add missing files from that last commit
* Hopefully fixes unix and osx builds while maintaining msvc builds
* Fixes mono builds, removes python check
2016-10-14 15:40:05 +02:00
Paolo Tosco
a286112cbe
Java wrappers for Trajectory/Snapshot objects ( #977 )
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* - started SWIG wrapping of Trajectory code
* - work in progress
* - wip
* - wip
* - WIP on TrajectoryTests.java
* - WIP
* - WIP
* - TrajectoryTests.java completed
* - reverted file modified my accident
2016-07-20 22:51:01 -04:00
Brian Kelley
2debdfde0d
Adds RDAny (smaller generic holder) Updates all used dictionaries ( #896 )
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* 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
a2278045da
Gets Java wrappers building with modern C++ compilers and recent versions of boost
2016-02-18 06:24:42 +01:00
Greg Landrum
1aec53181d
add Int_List to SWIG wrappers
2015-10-12 07:34:57 +02:00
Brian Kelley
8a66860d74
Updated docs
2015-09-10 11:34:41 -04:00
Brian Kelley
5f62a5f62f
Properly use shared_ptrs
2015-09-09 16:49:08 -04:00
Brian Kelley
7240f92ab5
Add First pass at Java FilterCatalog wrapper
2015-09-03 14:55:06 +02:00
Greg Landrum
a5548e6e26
initial support for an explicit MolDraw2DSVG object; bring the csharp wrappers somewhat up-to-date
2015-02-04 07:16:30 +01:00
Greg Landrum
c8582645b2
Merge branch 'master' into fmcs_port_21Feb2014
2014-08-10 07:29:09 +02:00
Greg Landrum
4fc6a95ae9
"Fix" a problem with modern versions of boost and old versions of SWIG
2014-08-10 07:28:37 +02:00
Greg Landrum
c37ddd908e
first pass at adding fmcs to the swig wrapper (untested)
2014-08-10 07:08:58 +02:00
Greg Landrum
76188798a2
Fixes #285
2014-06-27 08:02:53 +02:00
Greg Landrum
0639f0c3d4
Merge branch 'PDB_29September2013'
2013-10-16 05:35:12 +02:00
Greg Landrum
40908a43da
mmff into SWIG wrapper. first tests
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note: these changes remove some direct ff-manipulation functionality that was
present previously
2013-10-12 16:24:18 +02:00
Greg Landrum
21393521a3
first java wrappers of pdb stuff
2013-10-11 18:06:09 +02:00
Greg Landrum
dafff3bcaf
stop including our own std_vector.i, instead just extend the one provided with swig; duplicate the std_list file into the csharp wrapper in case it ends up needing to be different
2012-11-21 16:11:16 +00:00
Greg Landrum
3a3b582d28
clean up + add support for D and T in molecular formula
2012-07-27 06:16:45 +00:00
Greg Landrum
2575bfbfb6
initial addition of avalontoolkit support
2011-12-23 06:17:39 +00:00
Greg Landrum
c6f08a7522
add support for a diversity picker to java wrapper
2011-10-08 12:59:40 +00:00
Greg Landrum
c757ea64b6
add support for replacements in smiles and smarts.
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remove SmilesToMol and SmartsToMol from RDKFuncs (they leaked)
remove useless wrapper file (SmilesParseOps.i).
2011-07-07 05:45:31 +00:00
Greg Landrum
acbc80ef73
sync with trunk. add inchi support to java wrapper.
2011-06-29 04:42:05 +00:00
Greg Landrum
800a4c2149
additional functionality required by the knime nodes
2011-04-12 10:07:52 +00:00
Greg Landrum
c7ef21088b
add initial version of new swig wrappers
2011-04-07 05:22:00 +00:00
