Greg Landrum 37c342046a add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java

2011-04-18 10:11:09 +00:00

..

Catalogs

remove exe property from source files

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

ChemicalFeatures

remove the bjam-based build system

2010-09-27 03:54:07 +00:00

cmake/Modules

allow the installation of _static libs to be skipped

2011-01-13 04:12:07 +00:00

DataManip

remove exe property from source files

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

DataStructs

again, be more explicit with types

2011-02-12 05:51:43 +00:00

Demos

move the _VSA descriptors into C++

2011-03-21 05:02:12 +00:00

DistGeom

remove the bjam-based build system

2010-09-27 03:54:07 +00:00

Features

update copyright statements

2010-09-26 17:04:37 +00:00

ForceField

remove the bjam-based build system

2010-09-27 03:54:07 +00:00

Geometry

remove the bjam-based build system

2010-09-27 03:54:07 +00:00

GraphMol

add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java

2011-04-18 10:11:09 +00:00

JavaWrappers

add isotopic mass information; add molecular formula calculation; add isotopic mass calculator; expose additional descriptors to java

2011-04-18 10:11:09 +00:00

ML

remove the bjam-based build system

2010-09-27 03:54:07 +00:00

Numerics

remove the bjam-based build system

2010-09-27 03:54:07 +00:00

PgSQL

version bump

2011-03-21 05:00:02 +00:00

Query

remove exe property from source files

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

RDBoost

remove the bjam-based build system

2010-09-27 03:54:07 +00:00

RDGeneral

checkin some fragment and fingerprint changes. these are not yet well tested

2011-01-14 06:24:03 +00:00

SimDivPickers

remove the bjam-based build system

2010-09-27 03:54:07 +00:00

CMakeLists.txt

add initial version of new swig wrappers

2011-04-07 05:22:00 +00:00

doxygen.config

(re)organize some of the documentation

2008-07-14 03:53:20 +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