rcdk (version 2.9.21)

get.mol2formula: Parser a molecule to formula object.

Description

This function convert a molecule object to a formula object.

Usage

get.mol2formula(molecule, charge=0)

Arguments

molecule

The molecule to be parsed.

charge

The charge characterizing the molecule.

Value

• Objects of class MolecularFormulaManipulator, from the IMolecularFormulaManipulator package

See Also

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

Examples

sp <- get.smiles.parser()
molecule <- sapply('N', parse.smiles, parser=sp)[[1]]
convert.implicit.to.explicit(molecule)
formula <- get.mol2formula(molecule,charge=0)