SMARTS for Reaction Patterns

Q

What are SMARTS string representations for reaction patterns?

✍: FYIcenter.com

A

SMARTS is an extension of SMILES to represent molecular patterns. But it can represent chemical reaction patterns using the following format:

R₁.R₂....>A₁.A₂....>P₁.P₂....

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

Example:
  [#6]1-[#6]=[#6]-[#6]=[!#1]-[#6]=1>>[#6]1-[#6]=[#6]-[#6]=[#8]-[#6]=1

For more information, see "SMARTS - A Language for Describing Molecular Patterns" at daylight.com.

⇒ SMIRKS for Generic Reactions

⇐ SMILES for Reactions

⇑ Reaction Presentations and File Formats

⇑⇑ Reaction FAQ

2023-12-29, 1709🔥, 0💬

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