Python API documentation

• pycaverdock.caverdock module
  • CaverDock
    • CaverDock.run()
    • CaverDock.run_with_config()
  • CaverDockNotFoundError
  • CaverDockTrajectory
    • CaverDockTrajectory.direction
    • CaverDockTrajectory.energy_profile
    • CaverDockTrajectory.energy_profile_lowerbound
    • CaverDockTrajectory.energy_profile_upperbound
    • CaverDockTrajectory.lb
    • CaverDockTrajectory.tunnel
    • CaverDockTrajectory.ub
  • calculate_dist_max()
  • calculate_tunnel_gridbox()
  • generate_caverdock_config()
  • get_ligand_atoms()
  • get_result_path()
• pycaverdock.energy_profile module
  • BoundaryType
    • BoundaryType.DISC_NUMBER
    • BoundaryType.FRACTION
  • DiscRanges
    • DiscRanges.bound_end
    • DiscRanges.bound_start
    • DiscRanges.convert()
    • DiscRanges.max_end
    • DiscRanges.max_start
    • DiscRanges.surface_end
    • DiscRanges.surface_start
    • DiscRanges.type
  • EnergyProfile
    • EnergyProfile.analyse()
    • EnergyProfile.direction
    • EnergyProfile.frame
    • EnergyProfile.load_from_file()
    • EnergyProfile.reverse()
    • EnergyProfile.write()
    • EnergyProfile.write_to_dat()
  • EnergyProfileAnalysis
    • EnergyProfileAnalysis.E_bound
    • EnergyProfileAnalysis.E_max
    • EnergyProfileAnalysis.E_surface
    • EnergyProfileAnalysis.dE_bs
    • EnergyProfileAnalysis.direction
    • EnergyProfileAnalysis.k_off
    • EnergyProfileAnalysis.k_on
    • EnergyProfileAnalysis.trajectory_type
  • create_energy_profile()
• pycaverdock.experiment module
  • Experiment
    • Experiment.discretize_tunnel()
    • Experiment.intermediate_path()
    • Experiment.prepare_ligand()
    • Experiment.prepare_receptor()
    • Experiment.result_path()
    • Experiment.run_caverdock()
    • Experiment.store_input_file()
  • InputFile
    • InputFile.path
  • Stream
    • Stream.STDERR
    • Stream.STDOUT
  • Workdir
    • Workdir.create_key()
    • Workdir.entry_path()
    • Workdir.has_entry()
    • Workdir.log_file()
    • Workdir.resolve_entry()
  • check_args()
  • compress_files()
  • convert_eprofile_analysis()
  • create_args_cache_value()
  • decompress_files()
  • hash_discretized_tunnel()
  • hash_file()
• pycaverdock.mgltoolswrapper module
  • Ligand
    • Ligand.path
  • MGLToolsNotFoundError
  • MGLToolsWrapper
    • MGLToolsWrapper.exec()
    • MGLToolsWrapper.mgltools_path()
    • MGLToolsWrapper.prepare_ligand()
    • MGLToolsWrapper.prepare_receptor()
  • Receptor
    • Receptor.path
• pycaverdock.tunnel module
  • DiscretizedTunnel
    • DiscretizedTunnel.disks
    • DiscretizedTunnel.extend()
    • DiscretizedTunnel.load_from_file()
    • DiscretizedTunnel.reverse()
    • DiscretizedTunnel.write()
    • DiscretizedTunnel.write_to_file()
  • Disk
    • Disk.center
    • Disk.copy()
    • Disk.normal
    • Disk.radius
  • Vec3D
    • Vec3D.copy()
    • Vec3D.to_tuple()
    • Vec3D.x
    • Vec3D.y
    • Vec3D.z
  • discretize_tunnel()
  • load_tunnel()