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Gareth Jones afd6586bcf Allow RGD to decompose 2 sidechains on unlabelled core atoms to separate R groups (#5618) 
* Initial work preparing the core

* Simple test case working

* Check for labels

* Fix for labels

* Development for core wildcard issue

* Fixed core wildcard issue

* First working test

* Updated tests

* All tests working

* Reorder tests

* Fix failing tests

* Remove uint type

* Update Code/GraphMol/RGroupDecomposition/RGroupCore.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/RGroupDecomposition/RGroupCore.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/RGroupDecomposition/RGroupCore.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/RGroupDecomposition/RGroupUtils.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/RGroupDecomposition/RGroupCore.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/RGroupDecomposition/RGroupDecomp.h

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/RGroupDecomposition/RGroupDecompParams.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* Update Code/GraphMol/RGroupDecomposition/RGroupDecompParams.cpp

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* AddCore method for RGroupCore

* Revert addCore refactoring (thanks Clion)

* Fixed typo in tests

* Minor fixes

* Update Code/GraphMol/RGroupDecomposition/RGroupCore.cpp

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

* Update Code/GraphMol/RGroupDecomposition/RGroupCore.cpp

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

* Update Code/GraphMol/RGroupDecomposition/RGroupCore.cpp

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

* Update Code/GraphMol/RGroupDecomposition/RGroupCore.cpp

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

* Update Code/GraphMol/RGroupDecomposition/RGroupDecomp.h

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

* Update Code/GraphMol/RGroupDecomposition/RGroupCore.cpp

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

* Update Code/GraphMol/RGroupDecomposition/RGroupCore.cpp

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

* Update Code/GraphMol/RGroupDecomposition/RGroupDecompData.h

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

* Update Code/GraphMol/RGroupDecomposition/RGroupCore.cpp

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

* Update Code/GraphMol/RGroupDecomposition/RGroupCore.cpp

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

* Update Code/GraphMol/RGroupDecomposition/RGroupCore.cpp

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>
2022-10-19 04:36:56 +02:00
..
Catalogs
small changes to get the RDKit to build with C++20 (#5581)
2022-09-21 16:36:24 +02:00
ChemicalFeatures
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
cmake
temporary inchi download location; (#5653)
2022-10-16 05:56:05 +02:00
DataManip
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
DataStructs
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
Demos
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
DistGeom
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
doxygen
update doxygen files and add new logo without text
2013-07-11 07:19:33 +02:00
Features
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
ForceField
fix doxygen comments (#5254)
2022-07-11 13:55:35 +02:00
Fuzz
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
Geometry
fix doxygen comments (#5254)
2022-07-11 13:55:35 +02:00
GraphMol
Allow RGD to decompose 2 sidechains on unlabelled core atoms to separate R groups (#5618)
2022-10-19 04:36:56 +02:00
JavaWrappers
Update obsolete SWIG definitions (#5658)
2022-10-18 15:09:29 +02:00
MinimalLib
Expose highlighAtomColors, highlighBondColors and highlightAtomRadii to CFFI and JS (#5657)
2022-10-18 05:00:35 +02:00
ML
Run clang-tidy (readability-braces-around-statements) (#4977)
2022-03-10 08:00:10 +01:00
Numerics
fix doxygen comments (#5254)
2022-07-11 13:55:35 +02:00
PgSQL/rdkit
Fixes #5234 (#5415)
2022-07-26 02:39:21 -04:00
Query
clang-tidy: readability-simplify-boolean-expr (#4639)
2022-03-17 13:50:50 +01:00
RDBoost
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
RDGeneral
Integrating xyz2mol Into The RDKit Core (GSoC 2022) (#5557)
2022-10-06 05:46:08 +02:00
RDStreams
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
SimDivPickers
Fixes #5210 (#5408)
2022-07-11 11:20:03 +02:00
CMakeLists.txt
MinimalLib: add CFFI interface (#4018)
2021-04-15 21:33:52 +02:00
notes.txt
Unset executable flag
2019-10-10 20:18:43 +09:00