Cdk Workshop 2009 Slides
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Groovy CDK Egon Willighagen
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
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
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