getSuspectFormulaMass: Calculate Molecular Formula and Exact Masses from SMILES

In schymane/RChemMass: Various Cheminformatic, Curation and Mass Spectrometry Functions

Description

A small wrapper function to calculate the molecular formula from SMILES with the rcdk, as well as selected MS-relevant exact masses for fixed adducts using enviPat. This uses getMolecule instead of parse.smiles. Note: current version does not handle labelling as rcdk is used to obtain the formula. See getSuspectMasses for an extension handling all enviPat adducts.

Usage

getSuspectFormulaMass(smiles)

Arguments

smiles

Valid SMILES code used to calculate the formula and from then on the masses.

Value

Returns the molecular formula, monoisotopic mass, [M+H]+, [M+NH4]+, [M+Na]+ and [M-H]- masses in a named list. If no H is present for [M-H]-, NA is returned.

Author(s)

Emma Schymanski <[e-mail]>

See Also

getMolecule, get.mol2formula, enviPat, getSuspectMasses.

Examples

getSuspectFormulaMass("c1ccccc1")

schymane/RChemMass documentation built on Jan. 25, 2021, 5:45 a.m.