Gareth Jones c2fb57c19f RGD - a fix for the cubane issue (single target atom matches 2 user R group attachments) (#4002) ...

* Most tests working

* All tests working

* Fixed tests after merge with master

* Create header and implementations for RCore

* Updated comments

* Removed old code

* DLL export for MolMatchFinalCheckFunctor

* Information line for failing Mac test

* Log replace core behaviour

* Ordering fix for OSX

* Possible fuzzer fix

* Removed debug output

* Fix unmatched user R group bug

* Code review changes

* Bug fix and ChemTransforms test

2021-05-23 15:16:03 -04:00

..

Catalogs

switch to using target_compile_definitions instead of add_definitions (#3350)

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

ChemicalFeatures

switch to using target_compile_definitions instead of add_definitions (#3350)

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

cmake

Normalize line endings in source code files (#4104)

2021-05-13 14:31:39 +02:00

DataManip

Modernize deprecated header inclusion (#3137)

2020-05-04 10:40:57 +02:00

DataStructs

Fixes #3944 (#4049)

2021-04-19 14:39:25 +02:00

Demos

Remove boost::foreach from public headers (#3820)

2021-02-17 14:15:48 +01:00

DistGeom

switch to using target_compile_definitions instead of add_definitions (#3350)

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

doxygen

update doxygen files and add new logo without text

2013-07-11 07:19:33 +02:00

Features

Cleanups and additional tests to improve test coverage (#2852)

2020-01-09 16:07:55 -05:00

ForceField

- fixes #3781 (#3975)

2021-03-26 12:53:33 +01:00

Fuzz

Update fuzzer dict (#3162)

2020-05-13 06:52:36 +02:00

Geometry

remove an MSVC++ warning caused by #3849 (#3927)

2021-03-15 15:58:04 +01:00

GraphMol

RGD - a fix for the cubane issue (single target atom matches 2 user R group attachments) (#4002)

2021-05-23 15:16:03 -04:00

JavaWrappers

Support Chemical Markup Language, CML, for writing (#3024)

2021-04-29 05:00:21 +02:00

MinimalLib

A collection of MolStandardize improvements (#4118)

2021-05-19 09:11:23 +02:00

ML

Normalize line endings in source code files (#4104)

2021-05-13 14:31:39 +02:00

Numerics

switch to using target_compile_definitions instead of add_definitions (#3350)

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

PgSQL/rdkit

Normalize line endings in source code files (#4104)

2021-05-13 14:31:39 +02:00

Query

Enable storing queries in JSON (#4003)

2021-05-04 06:37:24 +02:00

RDBoost

- switched to using std::vector<unsigned int> for isotopichs property (#3878)

2021-03-05 16:37:43 +01:00

RDGeneral

Fixes #3938 (#3954)

2021-03-22 13:14:10 -04:00

RDStreams

switch to using target_compile_definitions instead of add_definitions (#3350)

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

SimDivPickers

Remove boost::foreach from public headers (#3820)

2021-02-17 14:15:48 +01:00

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