getMolecule {Rdisop} | R Documentation

## Calculate mass and isotope information for a molecule given as sum formula

### Description

Parse the sum formula and calculate the theoretical exact mass and the isotope distribution.

### Usage

    getMolecule(formula, elements = NULL, z = 0, maxisotopes = 10)
    getMass(molecule)
    getFormula(molecule)
    getIsotope(molecule, index)
    getScore(molecule)
    getValid(molecule)

### Arguments

`formula` | Sum formula
`elements` | list of allowed chemical elements, defaults to full periodic system of elements
`z` | charge z of molecule for exact mass calculation
`maxisotopes` | maximum number of isotopes shown in the resulting molecules
`molecule` | an initialized molecule as returned by getMolecule() or the decomposeMass() and decomposeIsotope() functions
`index` | return the n-th isotope mass/abundance pair of the molecule

### Details

getMolecule() Parse the sum formula and calculate the theoretical exact monoisotopic mass and the isotope distribution. For a given element, return the different mass values.

### Value

getMolecule: A list with the elements

`formula` | repeated sum formula
`mass` | exact monoisotopic mass of molecule
`score` | probability, for given molecules a dummy value which is always 1.0
`valid` | result of neutrogen rule check
`isotopes` | a list of isotopes

getMass, getFormula and getScore: return the mass of the molecule as string or real value

### Author(s)

Steffen Neumann <sneumann@IPB-Halle.DE>

### References

For a description of the underlying IMS see: see citation("Rdisop")

### Examples

    # For Ethanol:
    getMolecule("C2H6O")

[Package Rdisop version 1.48.0 Index]