Nadine Schneider 7a109aea89 Add some utils functions to ChemReactions ...

Chemical reactions: provide function to re/move agents
Chem Reactions: Add utils function to remove atom-mapping numbers

2016-04-01 10:14:21 +02:00

..

Catalogs

first pass, using google style

2015-11-14 14:58:11 +01:00

ChemicalFeatures

first pass, using google style

2015-11-14 14:58:11 +01:00

cmake/Modules

- download URLs and MD5 checksums can now be overridden with CMake

2016-02-28 07:49:45 +00:00

DataManip

Remove extra calls to python::register_exception_translator

2016-03-01 06:36:54 +01:00

DataStructs

Merge remote-tracking branch 'upstream/master' into origmaster

2016-03-24 10:05:36 +00:00

Demos

compiles without numpy warnings, all tests pass on ubuntu 15.04 with numpy 1.10

2015-11-28 06:49:34 +01:00

DistGeom

Remove extra calls to python::register_exception_translator

2016-03-01 06:36:54 +01:00

doxygen

update doxygen files and add new logo without text

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

Features

first pass, using google style

2015-11-14 14:58:11 +01:00

ForceField

another batch of warnings squashed

2016-03-30 13:44:21 +02:00

Geometry

Remove extra calls to python::register_exception_translator

2016-03-01 06:36:54 +01:00

GraphMol

Add some utils functions to ChemReactions

2016-04-01 10:14:21 +02:00

JavaWrappers

Updates NumRotatableBondsOptions to be an enum

2016-03-21 20:37:52 -04:00

ML

Remove extra calls to python::register_exception_translator

2016-03-01 06:36:54 +01:00

Numerics

A bit of minor optimization

2015-12-07 04:25:56 +01:00

PgSQL/rdkit

- added a PGDLLEXPORT to _PG_init(void) to avoid "unrecognized

2016-03-31 22:04:42 +01:00

Query

Adds rdcasts where appropriate

2015-11-29 17:52:27 -05:00

RDBoost

rename rdk_unique_ptr to rdk_auto_ptr

2016-02-13 14:58:35 +01:00

RDGeneral

remove wave of warnings

2016-03-30 13:09:59 +02:00

SimDivPickers

Merge pull request #797 from greglandrum/fix/cleanup_register_execption

2016-03-12 08:03:45 -05:00

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

get geometry tests working on mac and include them in the default build

2009-10-02 10:12:46 +00:00