get.mol2formula {rcdk} | R Documentation |
This function convert a molecule object to a formula object.
get.mol2formula(molecule, charge=0)
molecule |
The molecule to be parsed. |
charge |
The charge characterizing the molecule. |
,
Objects of class MolecularFormulaManipulator, from the IMolecularFormulaManipulator
package
Miguel Rojas-Cherto (miguelrojasch@yahoo.es)
set.charge.formula
,
get.isotopes.pattern
,
isvalid.formula
sp <- get.smiles.parser() molecule <- sapply('N', parse.smiles, parser=sp)[[1]] convert.implicit.to.explicit(molecule) formula <- get.mol2formula(molecule,charge=0)