Calculate a list of descriptors (no params) for a list of molecules

Calculate descriptors for list of mols.js

/*******************************************************************************
 * Bioclipse-script to calculate a list of descriptors for a list of molecules.
 * This script does not support parameters to descriptors and requires the 
 * Chemoinformatics and QSAR features to be installed. 
 *
 * Author: Ola Spjuth
 *
 ******************************************************************************/

//Set up list of descriptors
dlist = java.util.ArrayList();
d1="http://www.blueobelisk.org/ontologies/chemoinformatics-algorithms/#hBondDonors";
d2="bpol";     //Optional to use short form of descriptorID
dlist.add(d1);
dlist.add(d2);

//Set up list of molecules
mols = java.util.ArrayList();
mols.add(cdk.fromSMILES("C(=O)N(Cc1ccco1)C(c1cc2ccccc2cc1)C(=O)NCc1ccccc1"));
mols.add(cdk.fromSMILES("C(=O)(CNC(=O)OC(C)(C)C)N(Cc1oc(C(F)(F)F)cc1)C(c1ccccc1)C(=O)NCc1ccccc1"));
mols.add(cdk.fromSMILES("C(=O)(C=CC)N(CCCCCCC)C(c1cc2c(cccc2)c2ccccc12)C(=O)NC(C)(C)C"));

//Some debug output
js.print("\nWe have " + mols.size() +" mols and " + dlist.size() + " descriptors.\n\n");

//Do descriptor calculation
res=qsar.calculate(mols,dlist);

//Display results
js.print(res.toMatrix());