Greg Landrum 90c6ffa472 Support writing V3000 reactions (#4982) ...

* first pass at writing v3K rxns

* python wrapper

* test other C++ call

* cleanup

* Fixes Windows DLL build issue

* changes in response to review

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

2022-02-08 14:37:53 +01:00

..

Catalogs

Run clang-format against cpp (#4358)

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

ChemicalFeatures

Run clang-format against cpp (#4358)

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

cmake

Fixes #4681 and a few Windows PgSQL build problems (#4692)

2021-11-20 04:28:49 +01:00

DataManip

Run clang-format against cpp (#4358)

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

DataStructs

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +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

Run clang-format against cpp (#4358)

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

Fuzz

Run clang-format against cpp (#4358)

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

Geometry

Run clang-format against cpp (#4358)

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

GraphMol

Support writing V3000 reactions (#4982)

2022-02-08 14:37:53 +01:00

JavaWrappers

add JavaGzStreamTests (#4973)

2022-02-01 17:28:36 +01:00

MinimalLib

Expose get_smarts to JS (#4547)

2021-09-23 04:37:13 +02:00

ML

Run clang-format against cpp (#4358)

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

Numerics

Run clang-format against cpp (#4358)

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

PgSQL/rdkit

AssignStereochemistry should remove nonchiral atoms from StereoGroups (#4986)

2022-02-08 05:17:34 +01:00

Query

a few doxygen comment fixes (#4368)

2021-08-09 04:58:01 +02:00

RDBoost

Support for logging via Python's logging module. (#4846)

2022-01-24 04:49:27 +01:00

RDGeneral

Fix memory safety issues found by OSS-Fuzz (#4983)

2022-02-06 05:06:38 +01:00

RDStreams

switch to using target_compile_definitions instead of add_definitions (#3350)

2020-08-21 04:49:07 +02:00

SimDivPickers

Run clang-format against cpp (#4358)

2021-10-20 04:25:27 +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