Brian Kelley 9cbab232be Fixes middle-justified symbols in sd files, adds M_CHG tests (#1002) ...

* Adds boost::trim, M  CHG tests

* stoi is a c++11 feature

* Actually test charges

2016-08-18 11:41:08 +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

Get things building with gcc4.4 on centos6

2016-04-17 11:48:35 -04:00

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

Fixes middle-justified symbols in sd files, adds M_CHG tests (#1002)

2016-08-18 11:41:08 +02:00

JavaWrappers

Fixes #859 - add automatic downloads of the junit.jar code too

2016-04-13 09:54:03 -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

- fixed a few slashes in a Linux path (#997)

2016-08-18 11:40:50 +02:00

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

Get things building with gcc4.4 on centos6

2016-04-17 11:48:35 -04:00

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