The Evaluator class provides an interface to the Chemical Terms library. It requires the creation of a ChemJEP object. ChemJEP is the actual expression parser/compiler and evaluator for the chemical terms in in the Evaluator call. The API for Evaluator presents many fine examples but we will present a simple case as example. This command will calculate the first acidic pKa for a molecule.

    For how to get the Molecule from the selected row see the Reading a molecule scriptlet.

    import chemaxon.jep.Evaluator
    import chemaxon.jep.ChemJEP
    import chemaxon.jep.context.MolContext
    import chemaxon.struc.Molecule
    import chemaxon.formats.MolImporter
    // create the molecule. We use benzoic acid
    Molecule mol = MolImporter.importMol('c1ccccc1C(=O)O')
    // evaluator stuff
    Evaluator evaluator = new Evaluator()
    ChemJEP chemJEP = evaluator.compile("pKa('acidic','1')", MolContext.class)
    MolContext context = new MolContext()
    def result = chemJEP.evaluate(context)
    println "result=$result"