Package chemaxon.marvin.calculations

Class ElementalAnalyserPlugin

  • All Implemented Interfaces:
    chemaxon.license.Licensable
    @PublicAPI
public class ElementalAnalyserPlugin
extends CalculatorPlugin
    Calculates molecular formula, mass, MS mass and composition.

    API usage example: 

        // read input molecule
    MolImporter mi = new MolImporter("test.mol");
    Molecule mol = mi.read();
    mi.close();

    // create plugin
    ElementalAnalyserPlugin plugin = new ElementalAnalyserPlugin();

    // set plugin parameters
    Properties params = new Properties();
    params.put("precision", "3");
    plugin.setParameters(params);

    // set target molecule
    plugin.setMolecule(mol);

    // run the calculation
    plugin.run();

    // get results
    double exactMass = plugin.getExactMass();
    double mass = plugin.getMass();
    int atomCount1 = plugin.getAtomCount(8); // oxygen atom count
    int atomCount2 = plugin.getAtomCount(8, 0); // non-isotope oxygen count
    int atomCount3 = plugin.getAtomCount(8, 16); // oxygen isotope count with massno=16
    String formula = plugin.getFormula();
    String isotopeFormula = plugin.getIsotopeFormula();
    String composition = plugin.getComposition();
    String isotopeComposition = plugin.getIsotopeComposition();
    // do something with the results ...

    For concurrent plugin example applications using ChemAxon's concurrent framework, refer to the Concurrent plugin examples.

    Since:
    1.0, 11/03/2002

    • Constructor Detail

      • ElementalAnalyserPlugin

        public ElementalAnalyserPlugin()

    • Method Detail

      • setMolecule

        public void setMolecule​(String formula)
                 throws IllegalArgumentException
        Specifies a molecule to calculate with.
        Parameters:
        formula - the molecular formula to calculate with
        Throws:
        IllegalArgumentException - if the formula is invalid
        Since:
        Marvin 5.3.2

      • setParameters

        public void setParameters​(Properties params)
                   throws PluginException
        Sets the input parameters for the plugin. Parameters:
        • single: "true" if single fragment mode (calculation is performed separately for each fragment) (default: "false")
        • type: result types, separated by ',' (for possible values, see the string IDs of the constants in the ElementalAnalyserPlugin.ResultType enum) (default: "mass,exactmass,formula,composition")
        (default: "mass,exactmass,formula,composition")
Overrides:
setParameters in class CalculatorPlugin
Parameters:
params - is the parameter table
Throws:
PluginException - on error