jonalv

/*******************************************************************************
 * Bioclipse-script to generate different coordinates on a list of molecules.
 * Author: Ola Spjuth
 ******************************************************************************/

//Create list of molecules
mols=cdk.createMoleculeList();
mols.add(cdk.fromSMILES("CCC"));
mols.add(cdk.fromSMILES("CCCNCC"));
mols.add(cdk.fromSMILES("CCNCCOC(C)CC"));

jonalv

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");

jonalv

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");