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, 374🔥, 0💬

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SMIRKS for Generic Reactions
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SMILES for Reactions
What are SMILES string representations for reactions? 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: R 1 .R 2 ....>A 1 .A 2 ....>P 1 .P 2 .... Where: R 1... 2023-11-25, 375🔥, 0💬

SMARTS for Reaction Patterns
What are SMARTS string representations for reaction patterns? SMARTS is an extension of SMILES to represent molecular patterns. But it can represent chemical reaction patterns using the following format: R 1 .R 2 ....>A 1 .A 2 ....>P 1 .P 2 .... Where: R 1 , R 2 , ... are SMARTS string... 2023-12-29, 361🔥, 0💬

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What Is Reaction Equation
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Where to find FAQ (Frequently Asked Questions) on Reaction Presentations and File Formats? Here is a list of tutorials to answer many frequently asked questions compiled by FYIcenter.com team on Reaction Presentations and File Formats. SMILES for Reactions SMARTS for Reaction Patterns SMIRKS for Gen... 2023-11-25, 269🔥, 0💬

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