Greg Landrum b11f2e47a0 update another PAINS

2015-08-04 09:39:21 +02:00

..

DTDs

python3 portability fixes for pandas and the ipython notebook

2014-09-11 23:49:45 +02:00

NCI

passes C++ and python tests

2014-02-23 07:49:46 +01:00

Pains

update another PAINS

2015-08-04 09:39:21 +02:00

SmartsLib

python3 portability fixes for pandas and the ipython notebook

2014-09-11 23:49:45 +02:00

struchk

initial addition of avalontoolkit support

2011-12-23 06:17:39 +00:00

BaseFeatures.fdef

er, forgot to save the documentation first

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

Crippen.txt

more issue252: sync the parameter text file with the C++ file

2012-09-26 04:11:14 +00:00

FragmentDescriptors.csv

Fixes #169

2013-11-29 05:01:29 +01:00

Functional_Group_Hierarchy.txt

make the nitro definition insensitive to the form it's drawn in

2014-04-08 05:50:55 +02:00

FunctionalGroups.txt

update copyright/license information

2011-09-04 04:26:14 +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