vscreen.js

//==============================================================
//Filter a StructureDB instance using the VScreen feature
//Author: Ola Spjuth
//==============================================================

var DB = "Drugbank";	//Refer to an existing StructureDB database

//Add some filters
filters=java.util.ArrayList();
//Xlogp should be between -2 and 4
filters.add(vscreen.createFilter("XlogP" , "<" , 4));
filters.add(vscreen.createFilter("XlogP" , ">" , -2));
filters.add(vscreen.createFilter("MW"    , "<" , 450));
filters.add(vscreen.createFilter("MW"    , ">" , 150));
filters.add(vscreen.createFilter("restrictElement", "C,N,O,Cl,S,F"));
filters.add(vscreen.createFilter("RingCount"    , ">=" , 1));
filters.add(vscreen.createFilter("RuleOfFive"    , "<=" , 1));
filters.add(vscreen.createFilter("TPSA"    , "<" , 200));
filters.add(vscreen.createFilter("TPSA"    , ">" , 80));
filters.add(vscreen.createFilter("SMARTS"    , "a[N;X2]=O CO[N;X2]=O"));

//Do screening of DB, results in a subset in same database
//vscreen.filter(DB,filters,"filtered");

//Do screening of DB, results in a subset in new databse
vscreen.filter(DB,filters,"DBF1","filtered");