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  • Introduction
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  • obabel - Convert, Filter and Manipulate Chemical Data
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  • 2D Depiction
  • 3D Structure Generation
    • Generate a single conformer
    • Generate multiple conformers
  • Molecular Mechanics and Force Fields
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  • Cheminformatics 101
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  • Handling of aromaticity
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3D Structure Generation#

Open Babel provides support for generating a reasonable 3D structure just given connectivity information. It also has the ability to generate multiple conformers for each molecule. These topics are discussed below.

  • Generate a single conformer
    • OBBuilder
    • Conformer searching
    • Gen3D
  • Generate multiple conformers
    • Genetic algorithm
    • Confab

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2D Depiction

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Generate a single conformer

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