Table Of Contents

Previous topic

Protein Data Bank format (pdb, ent)

Next topic

Sybyl Mol2 format (ml2, sy2, mol2)

This Page

SMILES format (smi, smiles)

A linear text format which can describe the connectivity and chirality of a molecule

OpenBabel implements the OpenSMILES specification.

It also implements an extension to this specification for radicals.

Write Options

a Output atomclass like [C:2], if available
c Output in canonical form
h Output explicit hydrogens as such
i Do not include isotopic or chiral markings
n No molecule name
r Radicals lower case eg ethyl is Cc
t Molecule name only
x append X/Y coordinates in canonical-SMILES order
C ‘anti-canonical’ random order (mostly for testing)