Brian Kelley f0bc4d0817 rdkit learns how to wrap a proper RWMol (kinda) ...

RWMol becomes a replacement for EditableMol.
It has the EditableMol interface in addition
to the ROMol interface.  In the future this
may or may not grow the RWMol C++ interface.

Conflicts:
	Code/GraphMol/Wrap/rough_test.py

2015-01-30 12:16:23 -05:00

..

Catalogs

more on #204

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

ChemicalFeatures

additional changes related to pickling.

2014-07-06 09:13:38 +02:00

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

ExplicitBitVect: Add +operator to concatenate two ExplicitBitVects

2014-08-19 12:59:50 +02:00

Demos

Dictionary access is saniztized and optimized.

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

DistGeom

changes to better support numpy 1.9;

2015-01-06 08:24:11 +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

add units to force field docs

2015-01-29 14:05:16 +01:00

Geometry

more pickle cleanups

2014-06-20 06:59:11 +02:00

GraphMol

rdkit learns how to wrap a proper RWMol (kinda)

2015-01-30 12:16:23 -05:00

JavaWrappers

Merge pull request #412 from rdkit/new_drawing_Jan2015

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

ML

get this building on the mac

2014-09-18 08:08:08 +02:00

Numerics

changes to better support numpy 1.9;

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

PgSQL/rdkit

Fix reaction regression test of the cartridge

2014-10-28 12:56:54 +01:00

Query

add getFullDescription() to Query;

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

RDBoost

remove a warning with cmake 3.x

2015-01-28 01:38:24 +01:00

RDGeneral

Dictionary access is saniztized and optimized.

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

SimDivPickers

python3 portability fixes for pandas and the ipython notebook

2014-09-11 23:49:45 +02:00

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