16 Commits

Author SHA1 Message Date
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
e322928028 swap boost::tuple to std::tuple (#5851) 2022-12-16 16:01:19 +01:00
Eisuke Kawashima
11532089de Run clang-format against cpp (#4358) 2021-10-20 04:25:27 +02:00
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
f6ced134f0 a number of other small changes from manually reviewing the PR 2017-04-22 17:24:57 +02:00
Greg Landrum
7c0bb0b743 clang-tidy output 2017-04-22 17:09:24 +02:00
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
077eec1be1 more pickle cleanups 2014-06-20 06:59:11 +02:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
052ec66542 cleanups:
remove x bit from headers and sources;
remove a couple empty files from Code/GraphMol
2010-09-08 04:25:57 +00:00
Greg Landrum
8e731f9e70 move the MolDiscriminators calculations into Subgraphs in order to remove the lapack dependency from the core molecule code;
At some point the BalabanJ calculation, still in MolDiscriminators.cpp, should be 
moved to MolDescriptors.
2009-04-10 04:09:49 +00:00
Greg Landrum
455d1a82f4 mostly refactoring. NOTE: This may not build as is. 2007-11-09 17:31:45 +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