Greg Landrum 2aedb4c777 switching to an SSS fp size of 2048; this helps a lot with ChEMBL queries

2013-03-28 15:08:42 +00:00

..

Catalogs

remove exe property from source files

2011-01-13 04:22:56 +00:00

ChemicalFeatures

add (optional) ids to ChemicalFeatures; contributed by JP Ebejer

2012-04-21 03:41:53 +00:00

cmake/Modules

merge in Riccardo Vianello's changes to make it easier to build c++ programs using the RDKit with cmake

2011-08-07 16:34:42 +00:00

DataManip

remove exe property from source files

2011-01-13 04:22:56 +00:00

DataStructs

Add Rogot Goldberg and AllBit similarity to C++ and the python wrapper.

2013-01-08 15:10:51 +00:00

Demos

more drawing updates

2013-03-22 04:02:19 +00:00

DistGeom

fix issue 3528136

2012-05-20 08:54:08 +00:00

doxygen

updating c++ docs

2012-01-07 14:43:59 +00:00

Features

add missing headers for "make install"

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

ForceField

add changes from sf.net 290:

2013-03-26 04:26:55 +00:00

Geometry

add signed dihedral calculation. Add dihedral calculation to python interface

2012-03-11 05:21:09 +00:00

GraphMol

fix and test GitHub issue 15

2013-03-28 12:51:05 +00:00

JavaWrappers

add support for MQN descriptors. Need testing here still

2013-02-23 11:56:49 +00:00

ML

this passes all tests on big-endian debian systems.

2012-07-27 04:22:04 +00:00

Numerics

get the code building with boost 1.53: remove bogus initializer for a boost::shared_array

2013-02-06 04:25:54 +00:00

PgSQL/rdkit

switching to an SSS fp size of 2048; this helps a lot with ChEMBL queries

2013-03-28 15:08:42 +00:00

Query

cleanup

2012-03-22 04:23:17 +00:00

RDBoost

add missing headers for "make install"

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

RDGeneral

add changes from sf.net 290:

2013-03-26 04:26:55 +00:00

SimDivPickers

docstring cleanup

2012-01-07 15:10:42 +00:00

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