NAME¶

smi_chemical_formula - compute chemical formula from SMILES

DESCRIPTION¶

USAGE

smi_chemical_formula [<args>] [<files>]

DESCRIPTION

smi_chemical_formula reads in SMILES and outputs a summary chemical formula for each SMILES entry.

OPTIONS

--distinguish-hydrogen-isotopes

output deuterium as D and tritium as T

--no-distinguish-hydrogen-isotopes

output deuterium and tritium as H [default]

--help

print usage message and exit