22 Commits

Author SHA1 Message Date
Greg Landrum
dc84967df2 A bunch of modernization of the ShapeHelpers code (#8954)
* modernize testShapeHelpers

* a bunch of modernization of the shape helper code
2025-12-15 15:49:00 -05:00
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
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
Susan Leung
f0cc4bffbf ShapeTverskyIndex python function (#2156)
* trying to add shape tversky

* alpha and beta no defaults, added more tverskyIndex tests to testGrid

* added python function ShapeTverskyIndex to call tverskyMolShapes

* rebasing

* add python test for ShapeTverskyIndex

* changing to aassertAlmostEqual in testShapeHelpers
2018-11-08 07:42:10 -06:00
susanhleung
1743ced5a5 add Tversky index calculation for shapes (#1777)
* trying to add shape tversky

* alpha and beta no defaults, added more tverskyIndex tests to testGrid

* corrections to GridUtils.h and ShapeUtils.cpp

* corrections to GridUtils.h
2018-03-24 08:33:30 +01:00
Greg Landrum
915cf08faa run clang-format with c++-11 style over that 2017-04-22 17:19:10 +02:00
Greg Landrum
7c0bb0b743 clang-tidy output 2017-04-22 17:09:24 +02:00
Greg Landrum
79e1f8b1fa compiles without numpy warnings, all tests pass on ubuntu 15.04 with numpy 1.10 2015-11-28 06:49:34 +01:00
Greg Landrum
d07f2ccd05 replace oldnumeric imports 2015-11-28 02:38:58 +01:00
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
Riccardo Vianello
3358ec5925 initial set of changes introducing python3 support 2014-06-17 18:26:41 +02:00
Greg Landrum
ab35e4e08f fix typos 2013-12-20 05:30:04 +01:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +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
c9eb4e91e1 merge revs 736:741 from branch http://rdkit.svn.sourceforge.net/svnroot/rdkit/branches/NumPyPort_27June2008
This removes the numeric python dependency and switches to relying on numpy.
current status of tests from branch: pass on lin32 and 64 and win32.
2008-07-05 07:42:38 +00:00
Greg Landrum
c75aa34b4b - Expand availability of the protrude distance measure.
- Remove a few confusing and unnecessary SD file handling functions from FileParsers (better functionality is available in the SDMolSupplier)
- Support not removing Hs in the Mol file handlers (C++ and Python)
2007-08-11 16:22:42 +00:00
Greg Landrum
2c603a1abf fix the build 2007-01-26 05:07:55 +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