inchi ☆
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Description:
IUPAC International Chemical Identifier
Type: Formula  |  Tracked Since: Dec 28, 2025
Links: Homepage  |  formulae.brew.sh
Category: Other
Tags: chemistry cheminformatics iupac identifier scientific-computing
Install: brew install inchi
About:
InChI (International Chemical Identifier) is a standard algorithm and text format for identifying chemical substances. It generates unique, non-proprietary identifiers based on molecular structure, ensuring interoperability across databases and scientific software. This package provides the official command-line tool for generating and comparing InChI keys and strings.
Key Features:
  • Generates standard IUPAC InChI identifiers and InChIKeys
  • Supports stereochemistry and isotopic distinctions
  • Command-line interface for batch processing
  • Open-source reference implementation from IUPAC
Use Cases:
  • Linking chemical records across disparate databases and publications
  • Deduplicating chemical compound libraries in research workflows
  • Integrating chemical structure verification into cheminformatics pipelines
Alternatives:
  • Open Babel – Broader toolkit for chemical file conversion; includes InChI generation but is heavier
  • RDKit – Comprehensive cheminformatics library; can generate InChI but requires Python environment
Version History
Detected Version Rev Change Commit
Jan 20, 2026 11:56pm 0 REVISION_ONLY 46c69eae
Jan 16, 2025 9:47pm 0 VERSION_BUMP 8fd7a5b4
Jan 16, 2025 3:32pm 0 VERSION_BUMP 46ea9c06
Sep 30, 2024 11:57pm 0 VERSION_BUMP eabb41c8
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