SMILES
The Simplified Molecular Input Line Entry Specification (SMILES) is a line notation for molecules. SMILES strings include connectivity but do not include 2D or 3D coordinates.
Hydrogen atoms are not represented. Other atoms are represented by their element symbols B, C, N, O, F, P, S, Cl, Br, and I. The symbol "=" represents double bonds and "#" represents triple bonds. Branching is indicated by . Rings are indicated by pairs of digits.
Some examples are
| Name | Formula | SMILES String |
|---|---|---|
| Methane | CH4 | C |
| Ethanol | C2H6O | CCO |
| Benzene | C6H6 | C1=CC=CC=C1 or c1ccccc1 |
| Ethylene | C2H4 | C=C |
Read more about this topic: Chemical File Format
Famous quotes containing the word smiles:
“The grey-eyed morn smiles on the frowning night,
Checkering the eastern clouds with streaks of light.”
—William Shakespeare (1564–1616)
“Jupiter from on high smiles at the perjuries of lovers.”
—Ovid (Publius Ovidius Naso)
“Old photograph: amid the set poses of her family, a young girl smiles and raises her hand a little.”
—Mason Cooley (b. 1927)