ligandparam

Documentation

  • 1. Overview over LigandParametrization
  • 2. Installation Instructions
  • 3. Parametrization Recipes:
  • 4. Available Parametrization Stages
  • 5. Input and Output Utilities
    • 5.1. ligandparam.io.coordinates
    • 5.2. ligandparam.io.gaussianIO
    • 5.3. ligandparam.io.leapIO
  • 6. Multi-State RESP Fitting
  • 7. Examples
ligandparam
  • 5. Input and Output Utilities
  • View page source

5. Input and Output Utilities

Input/Output Utilities:

  • 5.1. ligandparam.io.coordinates
    • Coordinates
    • Mol2Writer
    • Remove_PDB_CONECT()
    • SimpleXYZ()
  • 5.2. ligandparam.io.gaussianIO
    • GaussianInput
    • GaussianReader
    • GaussianWriter
  • 5.3. ligandparam.io.leapIO
    • LeapWriter
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