19 Commits

Author SHA1 Message Date
Ricardo Rodriguez
a4b63d7df5 Minor refactor of the python wrappers (#8847)
* refactor python wrappers

* fix FilterHierarchyMatcher converted already registered warning
2025-10-05 09:42:31 +02:00
Paolo Tosco
2b4202867e Add Python modules to generate stubs and automatically patch docstrings (#6919)
* - added gen_rdkit_stubs Python module to generate rdkit-stubs
- added patch_rdkit_docstrings Python module to patch existing C++ sources to fix docstrings missing self parameter and add named parameters taken from C++ signatures where possible
- added rdkit-stubs/CMakeLists.txt to build rdkit-stubs as part of the RDKit build
- added an option to CMakeLists.txt to enable building rdkit-stubs as part of the RDKit build (defaults to OFF)

* fixed CMakeLists.txt, rdkit-stubs/CMakeLists.txt and a doctest

* - added missing cmp_func parameter
- fixed case with overloads with optional parameters
- do not trim params if expected_param_count == -1
- add dummy parameter names if we could not find any
- keep into account member functions when making up parameter names
- address __init__ and make_constructor __init__ functions
- fix incorrectly assigned staticmethods

* patched sources

* address residual few remarks

---------

Co-authored-by: ptosco <paolo.tosco@novartis.com>
2023-11-30 04:54:18 +01:00
Greg Landrum
79e8295586 Support Python 3.11 (#5994)
* remove some more deprecated numpy stuff

* workaround for changes to random.shuffle in python 3.11

* fix pickling of rdkit mols in python 3.11

* add py311 build to CI

* update py311 CI

* remove qt for py311 for the moment

* only use the new code with pyversion >=3.11

* use the new logic for all pickle_suites

* need to work with older py too
2023-01-24 18:16:26 +01:00
Greg Landrum
edd922c99c Cleanup warnings from clang-10 (#3238)
* stop returning local memory in exceptions

* remove a couple unnecessary copies in loops

* fix a bug in the way the default MMFF aromatic parameters are constructed

* remove a bunch of loop-variable warnings

* remove a bunch of clang warnings

* disable clang warnings in python wrappers

* remove some warnings when building the python wrappers
2020-06-19 17:16:22 -04:00
Greg Landrum
d41752d558 run clang-tidy with readability-braces-around-statements (#2899)
* run clang-tidy with readability-braces-around-statements
clang-format the results
clean up all the parts that clang-tidy-8 broke

* fix problem on windows
2020-01-25 14:19:32 +01:00
Greg Landrum
3c597ae94c Allow Point2D to be constructed from Point3D (#2572)
* Allow Point2D to be constructed from Point3D

* document the new ctor
2019-07-30 06:42:44 -04:00
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
Greg Landrum
5b5bb4b15c add signed dihedral calculation. Add dihedral calculation to python interface 2012-03-11 05:21:09 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
79b8a77f93 get rid of those irritating POSIX_C_SOURCE warnings 2008-07-08 06:59:59 +00:00
Greg Landrum
a3e6cb057e this is a mass of cleanup stuff; mostly line endings 2008-07-07 13:21:24 +00:00
Greg Landrum
d6453483e9 make PointND pickleable; this needs to be tested on windows still 2007-07-10 18:59:38 +00:00
Greg Landrum
08a7315c4e Embedder: reformatting
Geometry: fixes to PointND and its python wrapper.
2007-07-09 05:31:32 +00:00
Greg Landrum
c3dc1fd914 These are mostly documentation changes. Exceptions are noted below.
Wrap/MolChemicalFeature.cpp: expose ClearCache() method.
RDCode.sln: fix a dependency
2007-04-24 04:24:22 +00:00
Greg Landrum
7a12b1b497 make Points pickle-able 2007-01-24 04:44:35 +00:00
Greg Landrum
a890611a22 merge back in changes from ChemTransforms (r30:51);
the makefile for linux is still missing (I have one, I just need to retrieve it)
but otherwise this is in pretty good shape. 
err, I think so at least.
2006-09-15 16:44:38 +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