9 Commits

Author SHA1 Message Date
Greg Landrum
5817e52db2 Fixes #3102 (#8413) 2025-04-07 09:01:16 -06:00
Greg Landrum
da6cd73168 Run clang-format across everything (#7849)
* run clang-format-18 across Code/*.cpp and Code/*.h

* run clang-format-18 across External
2024-09-26 13:39:02 +02:00
Paolo Tosco
c43f6d363a - enable building stubs in both in-tree and out-of-tree builds (#6980)
with cmake --build . --target stubs (also make stubs on *NIX)
- improved the patching script to do a better assignment of
  overloaded constructor parameters, whcih results in a number
  of docstring fixes

Co-authored-by: ptosco <paolo.tosco@novartis.com>
2023-12-13 04:49:34 +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

---------

Co-authored-by: ptosco <paolo.tosco@novartis.com>
2023-11-30 04:54:18 +01:00
Paolo Tosco
4f23cb70c6 Fix a few broken docstrings (#6480)
* - Fix a couple of docstrings that were confusing boost::python
- Python keywords should not be used as parameter names

* changes in response to review

* removed two leftover BOOST_PYTHON_FUNCTION_OVERLOADS

---------

Co-authored-by: Tosco, Paolo <paolo.tosco@novartis.com>
2023-06-23 13:47:51 +02:00
Eisuke Kawashima
11532089de Run clang-format against cpp (#4358) 2021-10-20 04:25:27 +02:00
Greg Landrum
31c90a3104 Fixes #2788: kekuleSmiles=true not producing kekule SMILES (#3943)
* Fixes #2788

* Fixes #3942

* document possible kekulization exceptions

* change MHFP defaults to kekulize=false

* document backwards incompatible changes
2021-03-19 06:23:07 +01:00
Daniel Probst
02482b8379 Implemented changes per PR comments 2020-03-03 13:39:16 +01:00
Daniel Probst
57ff7849d2 Added MHFP fingerprint implementation 2019-09-12 15:09:51 +02:00