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This function convert a molecule object to a formula object.
get.mol2formula(molecule, charge=0)
The molecule to be parsed.
The charge characterizing the molecule.
Objects of class MolecularFormulaManipulator, from the IMolecularFormulaManipulator package
IMolecularFormulaManipulator
set.charge.formula, get.isotopes.pattern, isvalid.formula
set.charge.formula
get.isotopes.pattern
isvalid.formula
# NOT RUN { molecule <- parse.smiles("N")[[1]] convert.implicit.to.explicit(molecule) formula <- get.mol2formula(molecule,charge=0) # }
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