getMolecule | R Documentation |
Parse the sum formula and calculate the theoretical exact mass and the isotope distribution.
getMolecule(formula, elements = NULL, z = 0, maxisotopes = 10)
getMass(molecule)
getFormula(molecule)
getIsotope(molecule, index)
getScore(molecule)
getValid(molecule)
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 |
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.
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
Steffen Neumann <sneumann@IPB-Halle.DE>
For a description of the underlying IMS see: see citation("Rdisop")
# For Ethanol:
getMolecule("C2H6O")
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