isvalidformula: Validate a cdkFormula object.

Description Usage Arguments Value Author(s) References See Also Examples

Description

This function validates a cdkFormula object. At the moment is using the nitrogen Rule and RDBE Rule.

Usage

1
isvalid.formula(formula, rule = c("nitrogen","RDBE"))

Arguments

formula

A cdkFormula object.

rule

The rules to be applied: nitrogen and RDBE.

Value

Objects of class MolecularFormulaChecker, from the IMolecularFormula package

Author(s)

Miguel Rojas-Cherto ([email protected])

References

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

See Also

get.formula, set.charge.formula, get.isotopes.pattern, generate.formula

Examples

1
2
formula <- get.formula('NH4', charge = 0)
isvalid.formula(formula, rule = c("nitrogen","RDBE"))

rcdk documentation built on Sept. 26, 2018, 9:05 a.m.