Parser a molecule to formula object.

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Description

This function convert a molecule object to a formula object.

Usage

1
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

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

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