Greg Landrum 4bbbc6611d Add a CXSMILES option to the MolHash (#5058) ...

* Nonchiral atoms should be removed from StereoGroups

This fixes a bug where atoms which have no chirality were left in StereoGroups

In order to make this work, ROMol::setStereoGroups() needed to be made public.
That shouldn't be a problem since it doesn't change connectivity.

* support CXSmiles extensions in the hashes

* initial tests for that

* some cleanup

* copyright header cleanup

* minor refactoring

* call out the changes in the release notes

* extension and more testing

* add python wrappers

2022-03-03 16:00:38 +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

Transform3d documentation (#4997)

2022-02-10 08:03:10 +01:00

GraphMol

Add a CXSMILES option to the MolHash (#5058)

2022-03-03 16:00:38 +01:00

JavaWrappers

Remove extra newline from Kekulize error message. (#5022)

2022-02-22 04:48:14 +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

Drop gist_qmol_ops in upgrade scripts in case it exists (#5021)

2022-02-22 06:49:54 +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

Start adding move constructors and move-assignment operators (#4909)

2022-02-09 14:20:49 +01:00

RDStreams

switch to using target_compile_definitions instead of add_definitions (#3350)

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

SimDivPickers

enable the multithreaded LeaderPicker on linux (#5043)

2022-02-25 07:25:48 -05:00

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