CCL: seek software about "rule 5"
- From: Szabolcs Csepregi <scsepregi]![chemaxon.com>
- Subject: CCL: seek software about "rule 5"
- Date: Tue, 29 Nov 2005 11:12:59 +0100
Sent to CCL by: Szabolcs Csepregi [scsepregi**chemaxon.com]
Hi Steven,
Have a look at Evaluator from ChemAxon. A sample web application using
Lipinski's Rule of Five filtering can be found at:
http://www.chemaxon.com/jchem/examples/jsp1_x/index.jsp.
Open the NCI
database table and go to the query page. You will see some example
filters there; you can modify them or write your own ones. That sample
application uses the Java-based Evaluator software for calculating the
Chemical Terms expressions on the fly, but Evaluator can also be used
with files from command line, and you can build it in your own
application using the API.
Evaluator doc: http://www.chemaxon.com/jchem/doc/user/Evaluator.html
(ChemAxon offers FREE academic licenses)
Gyorgy
Gyorgy Pirok
CTO
ChemAxon Ltd.
1037 Budapest
Maramaros koz 3/A
Tel: +36 (1) 453-2661
Fax: +36 (1) 453-2659
--
Szabolcs Csepregi, PhD
Cheminformatics Scientist, ChemAxon Ltd.
http://www.chemaxon.com
Skype: szabolcs.csepregi
Tel: +36 1 3878564 Cell: +36 20 4219863 Fax: +36 1 4532659