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egonw/Download, filter, and generate 3D conformations.js

Created August 6, 2009 21:25
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Download, filter, and generate 3D conformations.js
// Download, filter, and generate 3D conformations
list = pubchem.download(pubchem.search("HIV"));
pyrrolidine = cdk.fromSMILES("C1CNCC1");
matches = cdk.subStructureMatches(list, pyrrolidine);
ui.open(matches);
c=balloon.generate3Dconformations(matches.get(0), 5);
cdk.saveSDFile("Virtual/conf.sdf", c);
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