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  • Introduction
  • Install Open Babel
  • obabel - Convert, Filter and Manipulate Chemical Data
  • The Open Babel GUI
  • Tutorial on using the GUI
  • Molecular fingerprints and similarity searching
  • obabel vs Chemistry Toolkit Rosetta
  • 2D Depiction
  • 3D Structure Generation
  • Molecular Mechanics and Force Fields
  • Write software using the Open Babel library
  • Cheminformatics 101
  • Stereochemistry
  • Handling of aromaticity
  • Radicals and SMILES extensions
  • Contributing to Open Babel
  • Adding plugins
  • Supported File Formats and Options
    • Common cheminformatics formats
    • Utility formats
    • Other cheminformatics formats
    • Computational chemistry formats
    • Molecular fingerprint formats
    • Crystallography formats
    • Reaction formats
      • CML Reaction format (cmlr)
      • MDL RXN format (rxn)
      • RInChI (rinchi)
      • Reaction SMILES format (rsmi)
    • Image formats
    • 2D drawing formats
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    • Kinetics and Thermodynamics formats
    • Molecular dynamics and docking formats
    • Volume data formats
    • JSON formats
    • Miscellaneous formats
    • Biological data formats
    • Obscure formats
  • Descriptors
  • Charge models
  • Release Notes
  • User Guide
  • Supported File Formats and Options
  • Reaction formats

Reaction formats#

  • CML Reaction format (cmlr)
    • Write Options
    • Comments
  • MDL RXN format (rxn)
  • RInChI (rinchi)
    • Write Options
  • Reaction SMILES format (rsmi)
    • Write Options

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ShelX format (ins, res)

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CML Reaction format (cmlr)
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