NAME¶

smi_check_racemate - output chirality status for SMILES

DESCRIPTION¶

USAGE

smi_check_racemate [<args>] [<files>]

DESCRIPTION

smi_check_racemate reads in files with SMILES descriptors and outputs whether they qualify as racemates or not.

OPTIONS

--ignore-labile-hydrogens

remove hydrogens from N-H and O-H groups

--check-isomorphism

perform an extra isomorphism check on molecular entities detected as isomorphic by comparing their canonical representations

--help

print usage message and exit