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olas/metaprint2d.js

Created September 28, 2009 12:36
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metaprint2d.js
//Script to predict MetaPrint2D for two SMILES using Bioclipse.
//Author: Ola Spjuth
mollist=cdk.createMoleculeList();
mol1=cdk.fromSMILES("CN(C)CCC1=CNC2=C1C=C(C=C2)CC1NC(=O)OC1");
mol2=cdk.fromSMILES("CN(C)CCC1=CNc2c1cc(cc2)CC1NC(=O)OC1");
mollist.add(mol1);
mollist.add(mol2);
res=metaprint2d.calculate(mollist);
js.print("\nMetaprint2D results\n=============\n" + res);
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