24 Commits

Author SHA1 Message Date
Greg Landrum
fa011fe425 switch the Query infrastructure to use std::function instead of function pointers (#9169)
* switch the Query infrastructure to use std::function

* add releasenotes mention

* response to review

Removed commented-out function pointer declarations for match and data functions.
2026-03-14 05:57:02 +01:00
Eisuke Kawashima
27f711a658 Run clang-tidy (readability-braces-around-statements) (#4977)
https://github.com/rdkit/rdkit/pull/3024#discussion_r526549843
2022-03-10 08:00:10 +01:00
jasondbiggs
5065340b20 a few doxygen comment fixes (#4368)
* collection of doxygen fixes

* more files with fixed doxygen comments

* more doxygen fixes

* more doxygen fixes

* last set of doxygen comment fixes

Co-authored-by: Jason Biggs <jasonb@wolfram.com>
2021-08-09 04:58:01 +02:00
Eisuke Kawashima
78aac3c1bc Run clang-format against header files (#4143) 2021-06-08 07:57:51 +02:00
Greg Landrum
ee5176a557 Enable storing queries in JSON (#4003)
* start refactor query pickling

* further query pickling refactoring

* bit of modernization

* partial implementation of query writing

* serialize recursive queries

* new tests

* support QueryAtom and QueryBond with null queries

* more query cleanup

* tests pass

* switch from std::variant to boost::variant

* update clang version for CI

* explicit instantiation of templates

* get dll builds working on windows

* optionally skip h counts on parsing; more query tests

* change in response to review

* changes in response to review
2021-05-04 06:37:24 +02:00
Ric
c9199cf1da Address #2753 (#3750)
* add test export heder to gitignore

* define export macros in separate file

* install new header

* patch GA with the new macros

* fix struct declarations

* fix conformerparser exports

* fix MolSGroupParsing ParseV3000Array export

* fix java wrappers

* export exceptions

* remove duplicated exports

* Build RDGeneral exceptions into lib

* export queries, only for *nix

* fix RingDecomposerLib header manipulation

* fix CIP labeler test issues
2021-02-15 14:29:04 +01:00
Greg Landrum
1630540ef0 Add cxsmiles query atoms to CTAB parsers and writers (#3261)
* allow CXSMILES generic query atoms to be parsed from mol;
need more tests here

* remove vestigial directory

* Add d_queryType to Query
This opens up additional flexibility with customizing the way queries are handled
Also includes some assorted cleanups in the Query directory

* remove the MolFileSymbol hack added in #3235
We don't need it anymore

* Add support for additional ChemAxon extensions and document them

Signed-off-by: greg landrum <greg.landrum@gmail.com>

* bump pickle version

* add an additional test
2020-07-03 12:51:19 -04:00
Greg Landrum
45b9aef28b clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
* run clang-tidy with modernize-use-default-member-init

* results from modernize-use-emplace

* one uniform initialization per line
otherwise SWIG is unhappy

Co-authored-by: Brian Kelley <fustigator@gmail.com>
2020-05-28 09:07:58 +02:00
Eisuke Kawashima
e86e2c1d5d Modernization: use nullptr (#3143) 2020-05-25 09:40:01 +02:00
Greg Landrum
d8c49e6dab Code cleanups from PVS/Studio (#2531)
* first round of cleanups based on PVS-studio suggestions

* a couple more

* a few more cleanups

* another round of cleanups

* undo one of those cleanups
we want the integer rounding behavior here

* add a comment to make that clear

* Fix for filter catalog PRECONDITION redundancy
2019-07-13 07:25:37 +02:00
Ric
be3170d0d5 Mem errors clean up (#2305)
* fix test leaks

* fix "invalid read" when casting Query to EqualityQuery

* fix error cleanup in SMILES/SMARTS parsers

* SMILES/SMARTS parser fix updated *.cmake

* fix error cleanup in SLN parser

* SLN parser updated *.cmake

* updated suppressions

* update loop in sln bison
2019-03-08 05:39:59 +01:00
Greg Landrum
2738c35178 Fixes #1903 (#1971)
* Fixes #1903

* update SWIG bindings too
2018-07-25 09:14:17 +02:00
Paolo Tosco
c08ea49bda - enable building DLLs on Windows (#1861)
* - enable building DLLs on Windows

* - export.h and test.h are now auto-generated by CMake
2018-05-16 08:42:41 +02:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Greg Landrum
1567ec4462 add getFullDescription() to Query;
Fixes #287
2014-05-22 15:18:07 +02:00
Greg Landrum
b7f5681ed0 make query description handling more efficient 2013-12-14 09:31:41 +01:00
Greg Landrum
dfe985c5cd clear up some compiler warnings 2013-09-29 15:14:09 +02:00
Greg Landrum
7fcf3c4be8 cleanup 2012-03-22 04:23:17 +00:00
Greg Landrum
a9e2447b28 another checkpoint; this seems to be working for the lipinksi and crippen descriptors 2012-02-25 05:38:09 +00:00
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
849d0de339 support direct access to match and data funcs from queries 2008-02-26 18:05:17 +00:00
Greg Landrum
3e6cb74075 cleanup and documentation changes 2007-11-14 06:09:52 +00:00
Greg Landrum
75a79b6327 initial import 2006-05-06 22:20:08 +00:00