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Convert a SMILES structure to a molecular formula or accurate mass

Source: R/convert.R
smilesTo.Rd

Convert a SMILES structure to a molecular formula or accurate mass.

Usage

smilesToMF(SMILES)

smilesToAccurateMass(SMILES)

Arguments

SMILES

a valid SMILES structure string

Examples

## Convert a SMILES structure to a molecular formula
smilesToMF("C[C@H](C(=O)O)N")
#> [1] "C3H7NO2"

## Convert a SMILES structure to an accurate mass
smilesToAccurateMass("C[C@H](C(=O)O)N")
#> [1] 89.04767847