7 Commits

Author SHA1 Message Date
Rachel Walker
664d3194b3 Move some fields and methods from AtomPDBResidueInfo to base class (#8863)
* fix pickling

* added python wrapping and test

* fix expected pickles

* trigger CI

* Apply suggestions from code review

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* greg suggestion

* remove additional enum values

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Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2026-02-04 12:13:33 +01:00
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

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Co-authored-by: ptosco <paolo.tosco@novartis.com>
2023-11-30 04:54:18 +01:00
Eisuke Kawashima
11532089de Run clang-format against cpp (#4358) 2021-10-20 04:25:27 +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
0726c3ea9d changes suggested by Roger S:
add residueNumber
serialNumber -> int
add segmentNumber
2013-10-08 05:49:54 +02:00
Greg Landrum
dcbceede73 initial python wrapper support (no tests yet) 2013-08-22 05:57:18 +02:00