org.openscience.cdk.formula

Class IsotopePatternGenerator

java.lang.Object

org.openscience.cdk.formula.IsotopePatternGenerator

public class IsotopePatternGenerator
extends Object

Generates all Combinatorial chemical isotopes given a structure.

Author:

Miguel Rojas Cherto

Source code:

master

Belongs to CDK module:

formula

Keywords:

isotope pattern

Created on:

2007-11-20

Constructor Summary

Constructors

Constructor and Description
IsotopePatternGenerator() Constructor for the IsotopeGenerator.
IsotopePatternGenerator(double minAb) Constructor for the IsotopeGenerator.

Method Summary

Methods

Modifier and Type	Method and Description
IsotopePattern	getIsotopes(IMolecularFormula molFor) Get all combinatorial chemical isotopes given a structure.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

IsotopePatternGenerator

public IsotopePatternGenerator()

Constructor for the IsotopeGenerator. The minimum abundance is set to 0.1 (10% abundance) by default.

IsotopePatternGenerator

public IsotopePatternGenerator(double minAb)

Constructor for the IsotopeGenerator.

Parameters:

minAb - Minimal abundance of the isotopes to be added in the combinatorial search (scale 0.0 to 1.0)

Method Detail

getIsotopes

public IsotopePattern getIsotopes(IMolecularFormula molFor)

Get all combinatorial chemical isotopes given a structure.

Parameters:

molFor - The IMolecularFormula to start

Returns:

A IsotopePattern object containing the different combinations