Greg Landrum 357f41cc5f somewhat optimized version from Roger. ...

get the return vector the right size.
note: this still is not thread safe.

2013-02-10 04:18:19 +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

get draw demo working when cairo is not installed

2013-01-08 20:14:58 +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

another update

2012-02-25 16:27:54 +00:00

Geometry

add signed dihedral calculation. Add dihedral calculation to python interface

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

GraphMol

somewhat optimized version from Roger.

2013-02-10 04:18:19 +00:00

JavaWrappers

add Java wrapper support for MACCS keys

2013-02-09 16:55:59 +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

add cartridge support for MACCS fingerprints

2013-02-09 16:47:14 +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 missing headers for "make install"

2013-02-05 04:57:59 +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