Welcome to SMILES DB
Simplified Molecular Input Line Entry System (SMILES) is a line notation for representing small molecules compounds. SMILES is widely used as a general-purpose chemical nomenclature and data exchange format. However, SMILES differs in several fundamental ways from most chemical nomenclatures and other chemical formats.
Features of SMILES DB
Search Similar compounds based on1. Structural Similarity.
2. Molecular Weight.
3. No of Atoms.
4. Physiochemical properties.
Coming SoonDownlodable Force field parameters.
Property based Molecular Clusters.
Anderson, E., G.D. Veith, and D. Weininger. 1987. SMILES: A line notation and computerized interpreter for chemical structures. Report No. EPA/600/M-87/021. U.S. Environmental Protection Agency, Environmental Research Laboratory-Duluth, Duluth, MN 55804
Hunter, R.S., F.D. Culver, and A. Fitzgerald. 1987. SMILES User Manual. A Simplified Molecular Input Line Entry System. Includes extended SMILES for defining fragments. Review Draft, Internal Report, Montana State University, Institute for Biological and Chemical Process Control (IPA), Bozeman, MT.
Weininger, D. 1988. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. Journal of Chemical Information and Computer Science 28: 31-36.
Weininger, D., A. Weininger, and J.L. Weininger. 1989. SMILES. 2. Algorithm for generation of unique SMILES notation. Journal of Chemical Information and Computer Science 29: 97-101.