sstructuredb test script.js

var dbName = "exampleScriptDB";
 
if ( structuredb.allDatabaseNames().contains(dbName) ) {
  structuredb.deleteDatabase(dbName);
}

structuredb.createDatabase(dbName);

smiles = new Array("Cc1ccccc1", "CCO", "O=O");
names = new Array("toluene", "beer", "air");
label = structuredb.createTextAnnotation(dbName, "label", "substances")

for (i=0; i<3; i++) {
  mol = cdk.fromSMILES(smiles[i]);
  dbmol = structuredb.createMolecule(dbName, names[i], mol);
  label.addDBMolecule(dbmol);
}

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