Basic Examples (3) 

Get the SMILES string from a molecule:

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This is equivalent to the molecule property "SMILES":

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Get the SMILES string without stereochemistry information:

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Scope (3) 

Get the SMILES string for a chemical entity:

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The SMILES string returned can be used to construct a new Molecule object:

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Use ToEntity to get back to the entity:

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Options (8) 

By default, single bonds are omitted from the string. Use the "AllBondsExplicit" option to control this:

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Two equivalent molecules will give the same SMILES string even if their atom ordering is different:

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To disable canonicalization of the atom ordering, use "Canonical"→False:

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With the default setting of IncludeAromaticBonds→Automatic, aromaticity in the SMILES string reflects the aromaticity in the Molecule expression:

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Giving an explicit setting for the IncludeAromaticBonds option will override this behavior:

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The "IncludedAtoms" option allows finding the SMILES string for a molecule fragment. The value of the option should be All or a list of atom indices:

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Note that the SMILES for a fragment will not necessarily be a valid:

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When the included atoms are not bonded, the fragment SMILES will be disconnected:

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With the default setting of IncludeHydrogens→Automatic, hydrogen atoms explicitly present in a Molecule expression will be in the resulting string:

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Giving an explicit setting for the IncludeHydrogens option will override this behavior:

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Use the "Isomeric" option to control whether isotope information is encoded:

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Double–bond and tetrahedral stereochemistry is controlled by this option as well:

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Use "RootedAtom"→n to create a SMILES string starting at the atom with index n:

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These SMILES strings all create equivalent molecules:

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Implicit hydrogens are not included in a SMILES string when their presence can be inferred from normal valence rules. Use "WriteImplicitHydrogens"→True to write all implicit hydrogens:

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