get.isotopes.pattern {rcdk}R Documentation

Generate the isotope pattern.

Description

This function get the isotope pattern given a cdkFormula object. It modifies as the IMolecularFormula Java object as the its mass.

Usage

get.isotopes.pattern(formula,minAbund=0.1)

Arguments

formula A cdkFormula object.
minAbund Minimal abundance of the isotopes to be added in the combinatorial search.

Value

Objects of class IsotopePatternGenerator, from the IMolecularFormula package

Author(s)

Miguel Rojas-Cherto (miguelrojasch@yahoo.es)

References

A parallel effort to expand the Chemistry Development Kit: http://cdk.sourceforge.net

See Also

get.formula, set.charge.formula, isvalid.formula, generate.formula


[Package rcdk version 2.9.2 Index]