Greg Landrum 8cfa694035 Add Properties interface to ChemicalReactions (#1848) ...

* initial pass at pickling reaction properties

* move more of the property handling functions to props.hpp
Wouldn't be bad to rename these at some point.

* add reaction properties to python wrappers

2018-05-05 04:39:10 +02:00

..

Catalogs

Fix/urange check (#1506)

2017-09-11 21:17:33 +02:00

ChemicalFeatures

Cleanup a bunch of compiler warnings (#1697)

2017-12-22 12:59:52 +01:00

cmake/Modules

allow libs to not be installed (#1832)

2018-04-21 07:27:37 +02:00

DataManip

Use numpy not numeric for boost 1.65+ - fixes #1581 (#1664)

2017-11-20 05:44:19 +01:00

DataStructs

speedup the NumBitsInCommon operation (#1785)

2018-04-02 05:01:07 +02:00

Demos

Use numpy not numeric for boost 1.65+ - fixes #1581 (#1664)

2017-11-20 05:44:19 +01:00

DistGeom

Cleanup a bunch of compiler warnings (#1697)

2017-12-22 12:59:52 +01:00

doxygen

update doxygen files and add new logo without text

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

Features

Issue1071/yapf (#1078)

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

ForceField

Integrate Coordgen (#1708)

2018-02-15 05:36:03 +01:00

Geometry

add Tversky index calculation for shapes (#1777)

2018-03-24 08:33:30 +01:00

GraphMol

Add Properties interface to ChemicalReactions (#1848)

2018-05-05 04:39:10 +02:00

JavaWrappers

Fixes #1837 (#1839)

2018-04-26 16:02:21 -04:00

ML

Merge branch 'master' into modern_cxx

2017-10-05 05:58:38 +02:00

Numerics

Use numpy not numeric for boost 1.65+ - fixes #1581 (#1664)

2017-11-20 05:44:19 +01:00

PgSQL/rdkit

fix a problem with the cartridge tests caused by coordgen not being the default

2018-02-19 17:09:32 +01:00

Query

clang-tidy output

2017-04-22 17:09:24 +02:00

RDBoost

Fix python linkage (#1808)

2018-04-05 06:16:17 +02:00

RDGeneral

Support for a JSON-based molecule interchange format (#1798)

2018-04-02 05:12:03 +02:00

SimDivPickers

speedup the NumBitsInCommon operation (#1785)

2018-04-02 05:01:07 +02:00

CMakeLists.txt

- added support for building the rdkit PostgreSQL cartridge within CMake

2016-02-21 22:00:10 +00:00

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