Paolo Tosco 9d5e56fcd2 - added a test for testAddConformersFromTrajectory() ...

- added some documentation

2016-04-14 23:45:24 +01:00

..

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

FPB Reader documentation update

2016-04-12 06:21:18 +02:00

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

- work in progress on the Trajectory branch

2016-04-14 20:04:58 +01:00

Geometry

- added a test for testAddConformersFromTrajectory()

2016-04-14 23:45:24 +01:00

GraphMol

- added a test for testAddConformersFromTrajectory()

2016-04-14 23:45:24 +01:00

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

- work in progress on the Trajectory branch

2016-04-14 20:04:58 +01:00

PgSQL/rdkit

- PostgreSQL cartridge install commands are now echoed on Linux and OS X

2016-04-09 18:05:30 +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