Gareth Jones fd1972a4a6 Fix R Goups in matching core are poorly positioned (#5684) ...

* Fixed typo in tests

* Undo change to master

* Undo change to master

* Recalculate core dummy positions for hydrogen only r groups

* Undo change to master

* Fixed typo in tests

* Undo change to master

* Greg's code review changes

2022-10-30 07:11:28 +01:00

..

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

Fix invocation of pytest (#5703)

2022-10-28 12:54:24 +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

Fix R Goups in matching core are poorly positioned (#5684)

2022-10-30 07:11:28 +01:00

JavaWrappers

- expose two useful functions from SubtructUtils to SWIG wrappers (getMostSubstitutedCoreMatch, sortMatchesByDegreeOfCoreSubstitution) (#5666)

2022-10-19 17:42:04 +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