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.
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) |