sstructuredb test script.js

var dbName = "exampleScriptDB";

if ( structuredb.allDatabaseNames().contains(dbName) ) {
	structuredb.deleteDatabase(dbName);
}

toluene = cdk.fromSMILES("Cc1ccccc1");
ethanol = cdk.fromSMILES("CCO");
oxygen  = cdk.fromSMILES("O=O");

structuredb.createDatabase(dbName);

toluene = structuredb.createMolecule(dbName, "toluene", toluene);
ethanol = structuredb.createMolecule(dbName, "ethanol", ethanol);
oxygen  = structuredb.createMolecule(dbName, "oxygen",  oxygen);

js.print("Starting sub structure search"); 
var hits = structuredb.subStructureSearch( dbName, cdk.fromSMILES("C") );
js.print(hits);
hits;