Atom Biology General Molecule Reaction Tools Trial Virus

SMILES for Reactions

Q

What are SMILES string representations for reactions?

✍: FYIcenter.com

A

SMILES (Simplified Molecular Input Line Entry Specification) is defined mainly to represent molecules and ions. But it can represent chemical reactions using the following format: 

R1.R2....>A1.A2....>P1.P2....

Where: 
  R1, R2, ... are SMILES strings of reactants
  A1, A2, ... are SMILES strings of agents
  P1, P2, ... are SMILES strings of products

Example:
  CC(=O)O.OCC>[H+].[Cl-].OCC>CC(=O)OCC

SMILES was initiated by David Weininger at the USEPA Mid-Continent Ecology Division Laboratory in Duluth in the 1980s. It was later modified and extended by Daylight Chemical Information Systems.

For more information, see "SMILES - A Simplified Chemical Language" at daylight.com.

 

⇒ SMARTS for Reaction Patterns

⇐ Reaction Presentations and File Formats

⇑ Reaction Presentations and File Formats

⇑⇑ Reaction FAQ

2023-11-25, 1906🔥, 0💬

Atom Biology General Molecule Reaction Tools Trial Virus