Greg Landrum 4325789d25 move lipinski descriptors to C++. ...

rename CalcCrippenDescriptors -> calcCrippenDescriptors

2011-03-14 10:24:42 +00:00

..

DTDs

initial import

2006-05-06 22:20:08 +00:00

NCI

move lipinski descriptors to C++.

2011-03-14 10:24:42 +00:00

SmartsLib

add some extra tests

2009-02-09 16:14:28 +00:00

BaseFeatures.fdef

er, forgot to save the documentation first

2008-05-14 20:22:44 +00:00

Crippen.txt

fix a typo in the Crippen parameters (thanks to C. Kramer for pointing this out)

2010-08-31 14:59:36 +00:00

FragmentDescriptors.csv

initial import

2006-05-06 22:20:08 +00:00

Functional_Group_Hierarchy.txt

robustify functional group handling

2011-01-10 16:15:21 +00:00

FunctionalGroups.txt

update a couple definitions so that we do not match ring atoms

2009-11-01 09:26:44 +00:00

rddata.sql

initial import

2006-05-06 22:20:08 +00:00

RDData.sqlt

forgot to add these before

2010-09-16 04:52:00 +00:00

RDTests.sqlt

forgot to add these before

2010-09-16 04:52:00 +00:00

Salts.txt

add salt remover and functional gropu hierarchy

2010-12-15 05:21:40 +00:00