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egonw/Download Domoic Acid from PubChem.groovy

Created April 17, 2009 14:44
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Download Domoic Acid from PubChem.groovy
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 NNMolecule())
println "Atom count: $mol.atomCount"
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