Groovy CDK

Egon Willighagen <http://chem-bla-ics.blogspot.com/>

Bioclipse & Proteochemometric Group (Prof. Wikberg)

Department of Pharmaceutical Biosciences
Uppsala University

2009-04-20
 Booting Groovy

Intro export CLASSPATH=/path/to/cdk-1.2.1.jar

groovyConsole

Printed

Code snippets for getting you started

Keyword List

Links

http://pele.farmbio.uu.se/groovy/
http://pele.farmbio.uu.se/nightly-1.2.x/
http://delicious.com/tag/cdkws2009+groovy+cdk

2009-04-20 Bioclipse & Proteochemometric Group -2- Egon Willighagen | chem-bla-ics.blogspot.com

 Groovy CDK

Intro

import org.openscience.cdk.*
import org.openscience.cdk.io.*
import org.openscience.cdk.nonotify.*

cid = 5282253
reader = new PCCompoundXMLReader(
new URL(
"http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=\$cid&disopt=SaveXML"
).newInputStream()
)
mol = reader.read(new Molecule())
println "Atom count: \$mol.atomCount"

2009-04-20 Bioclipse & Proteochemometric Group -3- Egon Willighagen | chem-bla-ics.blogspot.com