Brian Kelley 73e6b751ce RGroupDecomposition fixes, keep userLabels more robust onlyMatchAtRGroups (#2202) ...

* Fix onlyMatchAtRGroups
 adjust queries wasn’t working

* Keep user RLabels if present in the core

* Fix tests

* Fix for review comments

2019-01-02 17:57:34 +00:00

..

Catalogs

Fix (most of) mem problems (#2123)

2018-10-29 14:33:26 +00:00

ChemicalFeatures

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)

2018-10-11 17:35:23 -04:00

cmake

Merge branch 'memcheck_on_tests' of https://github.com/ricrogz/rdkit into ricrogz-memcheck_on_tests

2018-10-31 05:25:56 +01:00

DataManip

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)

2018-10-11 17:35:23 -04:00

DataStructs

Address compile warnings & trivial improvements (#2097)

2018-10-12 06:39:32 -04:00

Demos

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)

2018-10-11 17:35:23 -04:00

DistGeom

Some refactoring of the distance geometry code (#2153)

2019-01-02 06:06:38 +00:00

doxygen

update doxygen files and add new logo without text

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

Features

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)

2018-10-11 17:35:23 -04:00

ForceField

Fix (most of) mem problems (#2123)

2018-10-29 14:33:26 +00:00

Geometry

Address compile warnings & trivial improvements (#2097)

2018-10-12 06:39:32 -04:00

GraphMol

RGroupDecomposition fixes, keep userLabels more robust onlyMatchAtRGroups (#2202)

2019-01-02 17:57:34 +00:00

JavaWrappers

GSoC 2018 - Fingerprints (#2005)

2018-10-07 05:02:12 +02:00

ML

Fixes #1903 (#1971)

2018-07-25 09:14:17 +02:00

Numerics

moved test.h from RDBoost to RDGeneral for consistency with export.h (#2074)

2018-10-11 17:35:23 -04:00

PgSQL/rdkit

PgSQL: fix boolean definitions for Postgresql 11 (#2129)

2018-10-24 04:48:59 +02:00

Query

Fix (most of) mem problems (#2123)

2018-10-29 14:33:26 +00:00

RDBoost

Fix (most of) mem problems (#2123)

2018-10-29 14:33:26 +00:00

RDGeneral

Fix (most of) mem problems (#2123)

2018-10-29 14:33:26 +00:00

SimDivPickers

Address compile warnings & trivial improvements (#2097)

2018-10-12 06:39:32 -04:00

CMakeLists.txt

- enable building DLLs on Windows (#1861)

2018-05-16 08:42:41 +02:00

notes.txt

initial import

2006-05-06 22:20:08 +00:00

test_list.py

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00