Greg Landrum 7153918af4 Fixes #4642 (#6115) ...

* Fixes #4642

We should consider whether or not it's right to remove stereo from atoms which were in stereo groups but are not any longer.

* split stereogroups across fragments

* cleanup

* Changes in response to review

2023-03-02 19:01:45 +01:00

..

Catalogs

small changes to get the RDKit to build with C++20 (#5581)

2022-09-21 16:36:24 +02:00

ChemicalFeatures

Support Python 3.11 (#5994)

2023-01-24 18:16:26 +01:00

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

Support Python 3.11 (#5994)

2023-01-24 18:16:26 +01:00

Demos

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00

DistGeom

Support Python 3.11 (#5994)

2023-01-24 18:16:26 +01:00

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

swap boost::tuple to std::tuple (#5851)

2022-12-16 16:01:19 +01:00

Fuzz

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +02:00

Geometry

Remove and from C++ headers (#6003)

2023-01-25 13:44:24 +01:00

GraphMol

Fixes #4642 (#6115)

2023-03-02 19:01:45 +01:00

JavaWrappers

SWIG pickling improvements (and other cleanup) (#6133)

2023-03-01 05:00:56 +01:00

MinimalLib

MinimalLib: avoid that assignStereochemistry() fails when removeHs=true (#6134)

2023-03-01 08:58:48 +01:00

ML

Run clang-tidy (readability-braces-around-statements) (#4977)

2022-03-10 08:00:10 +01:00

Numerics

Support Python 3.11 (#5994)

2023-01-24 18:16:26 +01:00

PgSQL/rdkit

Add canonicalization of stereo groups (enhanced stereo) (#6051)

2023-02-08 04:21:51 +01:00

Query

clang-tidy: readability-simplify-boolean-expr (#4639)

2022-03-17 13:50:50 +01:00

RDBoost

Support Python 3.11 (#5994)

2023-01-24 18:16:26 +01:00

RDGeneral

Properly check for boost::any in rdvalue_is (#6086)

2023-02-16 13:03:52 +01:00

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