restraintmaker package

Subpackages

• restraintmaker.algorithm package
  • Submodules
  • restraintmaker.algorithm.Filter module
  • restraintmaker.algorithm.Optimizer module
  • restraintmaker.algorithm.Selection module
  • Module contents
• restraintmaker.interface_Pymol package
  • Subpackages
    • restraintmaker.interface_Pymol.pymol_utilities package
      • Submodules
      • restraintmaker.interface_Pymol.pymol_utilities.program_states module
      • restraintmaker.interface_Pymol.pymol_utilities.pymol_utitlities module
      • restraintmaker.interface_Pymol.pymol_utilities.qt_dialogs module
      • Module contents
  • Submodules
  • restraintmaker.interface_Pymol.RestraintMaker_Logic module
  • restraintmaker.interface_Pymol.RestraintMaker_Pymol module
  • Module contents
• restraintmaker.io package
  • Subpackages
    • restraintmaker.io.Files package
      • Submodules
      • restraintmaker.io.Files.Gromacs_files module
      • restraintmaker.io.Files.Gromos_blocks module
      • restraintmaker.io.Files.Gromos_files module
      • Module contents
  • Submodules
  • restraintmaker.io.Exporter module
  • restraintmaker.io.Importer module
  • Module contents
• restraintmaker.test package
  • Subpackages
    • restraintmaker.test.test_files package
      • Module contents
  • Submodules
  • restraintmaker.test.pickle_input_test_file module
  • restraintmaker.test.test_exporter module
  • restraintmaker.test.test_importer module
  • restraintmaker.test.test_optimizer module
  • restraintmaker.test.test_restraintMaker_PyMol module
  • Module contents
• restraintmaker.tools_Rdkit package
  • Submodules
  • restraintmaker.tools_Rdkit.Rdkit_Functions module
  • Module contents
• restraintmaker.utils package
  • Submodules
  • restraintmaker.utils.Types module
  • restraintmaker.utils.Utilities module
  • Module contents

Submodules

restraintmaker.restraintMaker module

RestraintMaker Is a programm, that estimates optimal distance restraints for a given bulk of molecules, to interconnect them.

This is the main part of restraintmaker. From here the PyMol Wizard/Plugin is triggered.

Required Packages Needed:

python 3 rdkit pymol numpy scipy

restraintmaker.restraintMaker._check_importing_packages()

This function checks if all needed packages are there.

restraintmaker.restraintMaker.run_plugin()

This is the start point for running the plugin in PyMol, first the package dependencies are checked and then the GUI is started

restraintmaker.restraintMaker.run_plugin_gui()

This function fires up the plugin gui in pymol.

restraintmaker.wizard module

Module contents