io.github.msdk.id.sirius

Class ConstraintsGenerator

java.lang.Object

io.github.msdk.id.sirius.ConstraintsGenerator

public class ConstraintsGenerator
extends Object

Class ConstraintsGenerator.

This class allows to construct a Sirius object FormulaConstraints using MolecularFormulaRange object

Method Summary

Modifier and Type	Method and Description
static de.unijena.bioinf.ChemistryBase.chem.FormulaConstraints	generateConstraint(org.openscience.cdk.formula.MolecularFormulaRange range) Method for generating FormulaConstraints from user-defined search space

Methods inherited from class java.lang.Object

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

Method Detail

generateConstraint

public static de.unijena.bioinf.ChemistryBase.chem.FormulaConstraints generateConstraint(org.openscience.cdk.formula.MolecularFormulaRange range)

Method for generating FormulaConstraints from user-defined search space

Parses isotopes from input parameter and transforms it into Element objects and sets their range value

Parameters:

range - - User defined search space of possible elements

Returns:

new Constraint to be used in Sirius