Jonathan Alvarsson jonalv

jonalv / gencoords.js

Created August 7, 2012 09:35 — forked from olas/gencoords.js

Generate different coordinates on a list of molecules

	/*******************************************************************************
	* 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 / sstructuredb test script.js

Created February 4, 2009 12:43 — forked from egonw/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");

jonalv / sstructuredb test script.js

Created February 4, 2009 12:42 — forked from egonw/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");