cdkFormula-class {rcdk}

Class cdkFormula, ac class for handling molecular formula

Description

This class handles molecular formulae. It provides extra information such as the IMolecularFormula Java object, elements contained and number of them.

Objects from the Class

Objects can be created using new constructor and filled with a specific mass and window accuracy

Author(s)

Miguel Rojas-Cherto ([e-mail])

References

A parallel effort to expand the Chemistry Development Kit: https://cdk.github.io/

See Also

get.formula set.charge.formula get.isotopes.pattern isvalid.formula