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  • Introduction
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  • obabel - Convert, Filter and Manipulate Chemical Data
  • The Open Babel GUI
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  • obabel vs Chemistry Toolkit Rosetta
  • 2D Depiction
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  • Cheminformatics 101
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  • Handling of aromaticity
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  • Contributing to Open Babel
  • Adding plugins
  • Supported File Formats and Options
    • Common cheminformatics formats
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    • Kinetics and Thermodynamics formats
    • Molecular dynamics and docking formats
      • Amber Prep format (prep)
      • AutoDock PDBQT format (pdbqt)
      • DL-POLY CONFIG (CONFIG)
      • DL-POLY HISTORY (HISTORY)
      • Dock 3.5 Box format (box)
      • GRO format (gro)
      • GROMOS96 format (gr96)
      • LPMD format (lpmd)
      • MDFF format (CONTFF, MDFF, POSFF)
      • MacroModel format (mmd, mmod)
      • SIESTA format (siesta)
      • The LAMMPS data format (lmpdat)
      • Tinker XYZ format (txyz)
      • XTC format (xtc)
    • Volume data formats
    • JSON formats
    • Miscellaneous formats
    • Biological data formats
    • Obscure formats
  • Descriptors
  • Charge models
  • Release Notes
  • User Guide
  • Supported File Formats and Options
  • Molecular dynamics and docking formats

Molecular dynamics and docking formats#

  • Amber Prep format (prep)
    • Read Options
  • AutoDock PDBQT format (pdbqt)
    • Read Options
    • Write Options
  • DL-POLY CONFIG (CONFIG)
  • DL-POLY HISTORY (HISTORY)
  • Dock 3.5 Box format (box)
  • GRO format (gro)
    • Read Options
  • GROMOS96 format (gr96)
    • Write Options
  • LPMD format (lpmd)
    • Read Options
    • Write Options
  • MDFF format (CONTFF, MDFF, POSFF)
    • Write Options
  • MacroModel format (mmd, mmod)
  • SIESTA format (siesta)
  • The LAMMPS data format (lmpdat)
    • Write Options
  • Tinker XYZ format (txyz)
    • Read Options
    • Write Options
  • XTC format (xtc)

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Thermo format (tdd, therm)

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Amber Prep format (prep)

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