Greg Landrum 58b6ca5e98 derive the rdkit exceptions from std::runtime_error instead of std::exception, populate the what() method

2012-09-15 04:25:42 +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

clean up + add support for D and T in molecular formula

2012-07-27 06:16:45 +00:00

Demos

add D. Cosgrove's qt demo

2012-08-29 03:33:14 +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

update copyright statements

2010-09-26 17:04:37 +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

fix and test sf.net issue 251

2012-09-14 16:17:54 +00:00

JavaWrappers

refactoring the SMILES parser to make it more efficient

2012-08-28 04:01:49 +00:00

ML

this passes all tests on big-endian debian systems.

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

Numerics

suggestion from David Cosgrove to remove some compiler warnings

2012-08-14 03:40:58 +00:00

PgSQL/rdkit

at this point fingerprints to/from bytea should work; I am still somewhat concerned about a potential memory leak

2012-08-25 03:48:42 +00:00

Query

cleanup

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

RDBoost

derive the rdkit exceptions from std::runtime_error instead of std::exception, populate the what() method

2012-09-15 04:25:42 +00:00

RDGeneral

derive the rdkit exceptions from std::runtime_error instead of std::exception, populate the what() method

2012-09-15 04:25:42 +00:00

SimDivPickers

docstring cleanup

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

CMakeLists.txt

this passes all tests on big-endian debian systems.

2012-07-27 04:22:04 +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