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Published August 30, 2024 | Version v0.3.4
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GCIdentifier.jl: A Julia package for identifying molecular fragments from SMILES

Creators

  • 1. Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States
  • 2. Departamento de Ingeniería Química, Universidad de Concepción, Concepción 4030000, Chile

Description

Welcome to GCIdentifier! This module provides utilities needed to fragment a given molecular SMILES (or name) based on the groups provided in existing group-contribution methods (such as UNIFAC, Joback's method, etc.). Additional functionalities have been provided to automatically identify and propose new groups.

Files

ClapeyronThermo/GCIdentifier.jl-v0.3.4.zip

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Additional details

Related works

Is supplement to
Software: https://github.com/ClapeyronThermo/GCIdentifier.jl/tree/v0.3.4 (URL)