Commit Graph

25 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
df72c241c5 Improve test coverage and some bug fixes (#4536)
* test getIdOfEntryWithBitId()

* remove unused functions

* improve bv tests in python wrapper

* more UniformGrid tests

* improve deprotect coverage

* improve abbreviations coverage

* add operator!= to DeprotectData

* more testing for adjustQueryProperties

* fix a copy-paste bug

* copy-paste bug

* more testing

* more testing

* more testing

* fix an edge case bug in getValenceContrib

* more bond tests

* add operator!= to StereoInfo
tests StereoInfo::operator==

* make some internal functions testable

* more testing

* minor code cleanup

* fix some bad caching behavior in getDistanceMat() and get3DDistanceMat()

testing

* test FixeMolSizeMolBundle() copy ctor

* deprecate BalabanJ

* more testing

* testing

* mods to get things working for windows DLL builds
(don't bother running some of the tests there)

* fix a typo
2021-09-26 07:45:06 +02:00
Greg Landrum
d8afc9f027 A couple changes to speedup bulk similarity calculations from Python (#3574)
* add a wrapper for bulk nearest-neighbor calculations
A bit of minor refactoring

* header fix

* add tests for new neighbor functionality

* add the rest of the similarity metrics
2020-12-10 05:33:32 +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
Greg Landrum
50332b599e get some of the pickle problems resolved; this probably only works with python3 and is not yet 100% functional 2014-06-19 06:05:42 +02:00
Greg Landrum
caae56b087 Changes to the various bulk similarity functions for #119; not closing yet since there may still be other places that need to be updated 2013-10-05 08:02:04 +02:00
Greg Landrum
05840816cd Add Rogot Goldberg and AllBit similarity to C++ and the python wrapper.
(contribution from Sereina Riniker)
2013-01-08 15:10:51 +00:00
Greg Landrum
b6300a86fe support bit vects <-> byte strings 2012-01-08 06:12:47 +00:00
Greg Landrum
a574c1f017 add support for generating FPS-style hex strings 2011-12-18 14:20:00 +00:00
Greg Landrum
3b3d44db16 remove exe property from source files 2011-01-13 04:22:56 +00:00
Greg Landrum
f3fbef45c5 update copyright statements 2010-09-26 17:04:37 +00:00
Greg Landrum
9cabf87374 remove vflib from Jamfiles
remove const specifiers from return values in DataStructs
add initial pass at query-query matching for Atoms and Bonds
fix and test for sf.net issu 2738320
add Mol.AddRecursiveQuery() method to Mol
2009-06-29 11:47:38 +00:00
Greg Landrum
423433a3e4 support Tversky similarity for SparseIntVects 2009-06-18 14:37:03 +00:00
Greg Landrum
ba8454586b initial version of Tversky similarity (feature request 2015633) along with a bit of refactoring
http://sourceforge.net/tracker/index.php?func=detail&aid=2015633&group_id=160139&atid=814653
2008-07-11 11:13:03 +00:00
Greg Landrum
10faff5964 add "distance" support; some code cleanup 2008-04-24 09:04:50 +00:00
Greg Landrum
2fdfc3b9e4 - speed up Dice similarity between SparseIntVects (a lot)
- add bulk Dice similarity for SIVs to wrapper
- speed up bulk Dice similarity for bit vects
- test a bit more
2008-04-15 05:19:48 +00:00
Greg Landrum
3299bb7eaa move the SimilarityWrapper func out of the python wrapper and into the main c++ interface... it is of general interest 2007-10-25 04:25:18 +00:00
Greg Landrum
0951bb0a87 acceleration for bulk fingerprint comparisons;
this should have been checked in a while ago
2007-05-16 03:30:28 +00:00
Greg Landrum
e9e865d33f some rather embarassing typos preventing a linux build were fixed 2007-04-24 17:50:18 +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
a73711e854 batch dos2unix conversion; untabify 2007-03-14 04:46:26 +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