Calculates the RuleOfFive for ethoxyethane using XMPP and the CDK.js

// connect to the XMPP hive
xmpp.connect();
 
// we are going to call the Lipinski Rule of Five function of the descriptor service
service = xmpp.getService("descriptor.ws1.bmc.uu.se");
service.discoverSync(5000);
service.getFunctions();
f = service.getFunction("LipinskiRuleOfFive");
 
// we use Bioclipse to create a CML document, starting from a SMILES
smiles = "COC";
propane = cdk.fromSMILES(smiles);
js.clear();
js.print("Molecule SMILES: " + smiles + "\n");
result = f.invokeSync(propane.getCML(), 900000);
cmlReturned = xmpp.toString(result);
 
// convert the returned CML into CMLXOM and extract the value
cmlReturned = cmlReturned.replace("xsd:int", "xsd:integer")
propertyList = cml.fromString(cmlReturned);
value = propertyList.getPropertyElements().get(0).
  getScalarElements().get(0).getValue()
 
js.print("Lipinski Rule of Five: " + value + "\n")