Greg Landrum 7065810cfd - add describeQuery() method to atoms (this is primarily for debugging) ...

- add SetConjugation() and SetHybridization() methods for molecules.

2010-06-23 04:14:25 +00:00

..

Catalogs

remove deprecated boost include

2009-10-02 04:56:31 +00:00

ChemicalFeatures

make python wrappers and tests optional

2010-01-22 11:22:58 +00:00

cmake/Modules

switch this to always build in shared mode

2010-06-09 04:18:08 +00:00

DataManip

make python wrappers and tests optional

2010-01-22 11:22:58 +00:00

DataStructs

refactoring of the BitVect interface to make capitalization consistent

2010-05-30 15:15:46 +00:00

Demos

get the windows build working

2010-06-19 03:55:19 +00:00

DistGeom

minor cleanup action

2010-04-19 07:47:48 +00:00

Features

now all tests pass here as well

2009-02-03 05:26:10 +00:00

ForceField

changes to robustify (and somewhat speed up) the optimizer. These will change results

2010-02-28 13:11:34 +00:00

Geometry

fix and test sf.net issue2948402

2010-02-13 05:53:22 +00:00

GraphMol

- add describeQuery() method to atoms (this is primarily for debugging)

2010-06-23 04:14:25 +00:00

ML

refactoring of the BitVect interface to make capitalization consistent

2010-05-30 15:15:46 +00:00

Numerics

changes to robustify (and somewhat speed up) the optimizer. These will change results

2010-02-28 13:11:34 +00:00

PgSQL/RDLib

refactoring of the BitVect interface to make capitalization consistent

2010-05-30 15:15:46 +00:00

Query

builds and passes tests on linux

2009-09-28 11:02:18 +00:00

RDBoost

update versioning information

2010-01-26 05:29:25 +00:00

RDGeneral

add a hack to get the console stuff working on windows. this needs to be tested on lin and mac

2010-06-02 12:14:59 +00:00

SimDivPickers

add seed options for MaxMinPicker

2010-04-07 19:29:23 +00:00

CMakeLists.txt

make python wrappers and tests optional

2010-01-22 11:22:58 +00:00

CompleteJamroot.py

merge revs958:996 from EasyInstall branch

2009-02-25 06:12:43 +00:00

doxygen.config

(re)organize some of the documentation

2008-07-14 03:53:20 +00:00

Jamroot

remove lapack from the jamfiles

2009-10-31 06:09:20 +00:00

Jamroot.in

remove lapack from the jamfiles

2009-10-31 06:09:20 +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