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 law is a sort of hocus-pocus science, that smiles in yer face while it picks yer pocket: and the glorious uncertainty of it is of more use to the professors than the justice of it.”
—Charles Macklin (1690–1797)
“Carlyle’s humor is vigorous and titanic, and has more sense in it than the sober philosophy of many another. It is not to be disposed of by laughter and smiles merely; it gets to be too serious for that: only they may laugh who are not hit by it.”
—Henry David Thoreau (1817–1862)
“As a long-parted mother with her child
Plays fondly with her tears and smiles in meeting,
So weeping, smiling, greet I thee, my earth.”
—William Shakespeare (1564–1616)