SMILESmerkinnällä

SMILESmerkinnällä, which translates to SMILES notation in English, is a method for representing chemical structures using a linear string of characters. This notation, developed by Arthur L. Weininger in 1988, is widely used in cheminformatics and computational chemistry. The SMILES system assigns specific characters to atoms and bonds, allowing for the unambiguous description of a molecule's connectivity and arrangement.

Key features of SMILES include the use of standard characters for elements (e.g., C for carbon, O for oxygen, N for nitrogen), numbers to indicate aromaticity, and symbols for different bond types (single, double, triple, aromatic). Branches in a molecular structure are represented by parentheses. This linear representation makes it easy for computers to read, store, and process chemical information.

There are different flavors of SMILES, such as Canonical SMILES, which ensures a unique representation for each molecule regardless of how it is drawn. This standardization is crucial for database searching and comparison of chemical structures. SMILES has become a fundamental tool for tasks like chemical structure searching, property prediction, and molecular database management. Its simplicity and efficiency have contributed to its widespread adoption in the scientific community.