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, 2231🔥, 0💬

Reaction FAQ
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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, 2232🔥, 0💬

CDXML (ChemDraw XML) for Reactions
What Is CDXML file format? CDXML (ChemDraw XML) is the XML version of chemical structure file format used by ChemDraw, developed by CambridgeSoft (acquired by PerkinElmer in 2011). CDXML can be used to store molecule structures and chemical reactions. Example of a CDXML file for a reaction: <... 2024-11-05, 1601🔥, 0💬

SMIRKS for Generic Reactions
What are SMIRKS string representations for generic reactions? SMIRKS is a restricted version of reaction SMARTS involving changes in atom-bond patterns with these additional rules: The reactant and product sides of the transformation are required to have the same numbers and types of mapped atoms an... 2023-12-29, 1533🔥, 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, 1042🔥, 0💬

CML (Chemical Markup Language) for Reactions
What Is CML (Chemical Markup Language)? CML (Chemical Markup Language) is an XML based file format to store chemical structures including molecules and reactions. CML has been developed by Murray-Rust, Rzepa and others since 2010. Example of a CML file for a reaction: <?xml version="1.0" ?&am... 2024-08-14, 986🔥, 0💬

What Is Chemical Reaction
What Is Chemical Reaction? A Chemical Reaction is a process in which the bonds are broken within reactant molecules, and new bonds are formed within product molecules in order to form a new substance. There are 6 main types of chemical reactions: Combustion Reaction - A reaction with a combustible m... 2023-10-15, 965🔥, 0💬

Reaction Presentations and File Formats
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, 921🔥, 0💬

What Is Reaction Equation
What Is Reaction Equation? A Reaction Equation or Chemical Equation is an expression that represents a chemical reaction. A reaction equation uses the following basic format: m 1 R 1 + m 2 R 2 + ... → n 1 P 1 + n 2 P 2 + ... Where: R 1 , R 2 , ... are molecular formulas of reactants m 1 , m 2 , ... ... 2023-10-15, 874🔥, 0💬

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