SMILES stands for "Simplified Molecular Input Line Entry Specification
", and was first introduced by Weininger in J. Chem. Inf. Comput. Sci.; 1988; 28(1); 31-36.
It allows to specify the structure of chemical substances in ASCII
SMILES in a nutshell:
There are also ways to describe more advanced concepts
such as chirality
and double bond
- Alcohol (ethanol) is written as CCO
- Cyclohexan (6 carbons in a ring) is C1CCCCC1
- but c1ccccc1 is benzene.
- 2-Methyl-Propane is CC(C)C