Nadine Schneider 0cf0dd37ce Bugfix in SmilesWrite and some additional tests for getMolFrags function

2015-04-16 10:53:20 +02:00

..

Catalogs

more on #204

2014-02-06 06:43:28 +01:00

ChemicalFeatures

- fixed tests failing on Windows when retrieving sources through the

2015-02-22 21:49:40 +00:00

cmake/Modules

Merge pull request #412 from rdkit/new_drawing_Jan2015

2015-01-20 02:37:03 -05:00

DataManip

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

DataStructs

Code/RDBoost/Exceptions.h moved to Code/RDGeneral

2015-03-16 22:31:48 +01:00

Demos

Dictionary access is saniztized and optimized.

2015-01-15 12:23:29 -05:00

DistGeom

support copying ForceField objects

2015-03-11 03:06:32 +01:00

doxygen

update doxygen files and add new logo without text

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

Features

add missing headers for "make install"

2013-02-05 04:57:59 +00:00

ForceField

update README.md to include fingerprints

2015-04-09 04:21:38 +01:00

Geometry

Code/RDBoost/Exceptions.h moved to Code/RDGeneral

2015-03-16 22:31:48 +01:00

GraphMol

Bugfix in SmilesWrite and some additional tests for getMolFrags function

2015-04-16 10:53:20 +02:00

JavaWrappers

changes to the SWIG wrappers to get them working on windows

2015-04-15 05:32:06 +01:00

ML

Code/RDBoost/Exceptions.h moved to Code/RDGeneral

2015-03-16 22:31:48 +01:00

Numerics

changes to better support numpy 1.9;

2015-01-06 08:24:11 +01:00

PgSQL/rdkit

update library ordering for cartridge makefile

2015-04-16 05:11:15 +02:00

Query

add getFullDescription() to Query;

2014-05-22 15:18:07 +02:00

RDBoost

Fixes #467

2015-04-01 02:37:02 +02:00

RDGeneral

new_canon: move hanoiSort to a seperate file

2015-04-10 09:47:17 +02:00

SimDivPickers

Code/RDBoost/Exceptions.h moved to Code/RDGeneral

2015-03-16 21:40:40 +01:00

CMakeLists.txt

add missing headers for "make install"

2013-02-05 04:57:59 +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