Commit Graph

4 Commits

Author SHA1 Message Date
Ricardo Rodriguez
7b7a8a4e17 Refactor iostreams includes (#8846)
* refactor iostreams includes

* restore ostream to MonomerInfo.cpp
2025-10-08 16:08:01 +02:00
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
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
Gareth Jones
ec5a172886 R group symmetry (#3565)
* Exploration

* Initial work on GA fro Rgroup Symmetry

* GA for rgroup decomp and fingerprint rgroup symmetry scoring

* Continuing development

* Exploration

* Initial work on GA fro Rgroup Symmetry

* GA for rgroup decomp and fingerprint rgroup symmetry scoring

* Continuing development

* Further development

* Continued tweaks

* Function rename

* Continued tweaks

* Bug fix for variance calculation

* Copyright notices. Remove Eigen dependency. RdKit logging.  Clock fix.

* Changes to fix build failures

* Fixes for Windows dynamic DLL build

* Included GA export.h file

* Fixed RGroupDecomp CMakeLists.txt

* Notebooks working, GGroup labelling bug fixed

* Fix windows build.  More options for example GA program

* More bugs found and tests adjusted

* Fixed Python rgroup test

* Trivial change to trigger CI

* OSX java and windows build fixes

* Windows DLL fix

* Fix segmentation error

* proposed change

* Possible fix for segmentation fault

* CR fixes

* CR fixes

* CR fixes

* Recreates molecules from rgroups where possible

Co-authored-by: greg landrum <greg.landrum@gmail.com>
Co-authored-by: Brian Kelley <fustigator@gmail.com>
2021-01-05 09:27:33 -05:00