get.mol2formula {rcdk}R Documentation

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

Author(s)

Miguel Rojas-Cherto (miguelrojasch@yahoo.es)

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)

[Package rcdk version 2.9.2 Index]