Module _protocols_ligand_docking_
Classes
AddHydrogen
AddHydrogenAP
AddHydrogenCAP
AddHydrogens
AddHydrogensAP
AddHydrogensCAP
AddHydrogensCreator
AddHydrogensCreatorAP
AddHydrogensCreatorCAP
AtomCountFilter
AtomCountFilterAP
AtomCountFilterCAP
AtomCountFilterCreator
AtomCountFilterCreatorAP
AtomCountFilterCreatorCAP
ChainExistsFilter
ChainExistsFilterAP
ChainExistsFilterCAP
ChainExistsFilterCreator
ChainExistsFilterCreatorAP
ChainExistsFilterCreatorCAP
CompleteConnectionsFilter
CompleteConnectionsFilterAP
CompleteConnectionsFilterCAP
CompleteConnectionsFilterCreator
CompleteConnectionsFilterCreatorAP
CompleteConnectionsFilterCreatorCAP
CompoundTranslate
CompoundTranslateAP
CompoundTranslateCAP
CompoundTranslateCreator
CompoundTranslateCreatorAP
CompoundTranslateCreatorCAP
ComputeLigandRDF
ComputeLigandRDFAP
ComputeLigandRDFCAP
ComputeLigandRDFCreator
ComputeLigandRDFCreatorAP
ComputeLigandRDFCreatorCAP
Distribution
DistributionMap
DistributionMapAP
DistributionMapCAP
FinalMinimizer
FinalMinimizerAP
FinalMinimizerCAP
FinalMinimizerCreator
FinalMinimizerCreatorAP
FinalMinimizerCreatorCAP
GrowLigand
GrowLigandAP
GrowLigandCAP
GrowLigandCreator
GrowLigandCreatorAP
GrowLigandCreatorCAP
HBondAcceptorFilter
HBondAcceptorFilterAP
HBondAcceptorFilterCAP
HBondAcceptorFilterCreator
HBondAcceptorFilterCreatorAP
HBondAcceptorFilterCreatorCAP
HBondDonorFilter
HBondDonorFilterAP
HBondDonorFilterCAP
HBondDonorFilterCreator
HBondDonorFilterCreatorAP
HBondDonorFilterCreatorCAP
HeavyAtomFilter
HeavyAtomFilterAP
HeavyAtomFilterCAP
HeavyAtomFilterCreator
HeavyAtomFilterCreatorAP
HeavyAtomFilterCreatorCAP
HighResDocker
HighResDockerAP
HighResDockerCAP
HighResDockerCreator
HighResDockerCreatorAP
HighResDockerCreatorCAP
InterfaceBuilder
InterfaceBuilderAP
InterfaceBuilderCAP
InterfaceBuilderLoader
InterfaceBuilderLoaderAP
InterfaceBuilderLoaderCAP
InterfaceBuilderLoaderCreator
InterfaceBuilderLoaderCreatorAP
InterfaceBuilderLoaderCreatorCAP
InterfaceScoreCalculator
InterfaceScoreCalculatorAP
InterfaceScoreCalculatorCAP
InterfaceScoreCalculatorCreator
InterfaceScoreCalculatorCreatorAP
InterfaceScoreCalculatorCreatorCAP
LigandArea
LigandAreaAP
LigandAreaCAP
LigandAreaLoader
LigandAreaLoaderAP
LigandAreaLoaderCAP
LigandAreaLoaderCreator
LigandAreaLoaderCreatorAP
LigandAreaLoaderCreatorCAP
LigandBaseProtocol
LigandBaseProtocolAP
LigandBaseProtocolCAP
LigandDesign
LigandDesignAP
LigandDesignCAP
LigandDesignCreator
LigandDesignCreatorAP
LigandDesignCreatorCAP
LigandDockProtocol
LigandDockProtocolAP
LigandDockProtocolCAP
Ligand_info
Ligand_infoAP
Ligand_infoCAP
MinimizeBackbone
MinimizeBackboneAP
MinimizeBackboneCAP
MinimizeBackboneCreator
MinimizeBackboneCreatorAP
MinimizeBackboneCreatorCAP
MinimizeLigand
MinimizeLigandAP
MinimizeLigandCAP
MolarMassFilter
MolarMassFilterAP
MolarMassFilterCAP
MolarMassFilterCreator
MolarMassFilterCreatorAP
MolarMassFilterCreatorCAP
MolecularMassFilter
MolecularMassFilterAP
MolecularMassFilterCAP
MolecularMassFilterCreator
MolecularMassFilterCreatorAP
MolecularMassFilterCreatorCAP
MoveMapBuilder
MoveMapBuilderAP
MoveMapBuilderCAP
MoveMapBuilderLoader
MoveMapBuilderLoaderAP
MoveMapBuilderLoaderCAP
MoveMapBuilderLoaderCreator
MoveMapBuilderLoaderCreatorAP
MoveMapBuilderLoaderCreatorCAP
RandomConformerMover
RandomConformerMoverAP
RandomConformerMoverCAP
RandomConformers
RandomConformersAP
RandomConformersCAP
RandomConformersCreator
RandomConformersCreatorAP
RandomConformersCreatorCAP
ResidueTorsionRestraints
ResidueTorsionRestraintsAP
ResidueTorsionRestraintsCAP
RigidSearchMover
RigidSearchMoverAP
RigidSearchMoverCAP
Rotate
RotateAP
RotateCAP
RotateCreator
RotateCreatorAP
RotateCreatorCAP
Rotate_info
Rotate_infoAP
Rotate_infoCAP
Rotates
RotatesAP
RotatesCAP
RotatesCreator
RotatesCreatorAP
RotatesCreatorCAP
SingletonBase_T_core_chemical_ChemicalManager_T
SingletonBase_T_core_chemical_ChemicalManager_TAP
SingletonBase_T_core_chemical_ChemicalManager_TCAP
SlideTogether
SlideTogetherAP
SlideTogetherCAP
SlideTogetherCreator
SlideTogetherCreatorAP
SlideTogetherCreatorCAP
StartFrom
StartFromAP
StartFromCAP
StartFromCreator
StartFromCreatorAP
StartFromCreatorCAP
TetherLigand
TetherLigandAP
TetherLigandCAP
Transform
TransformAP
TransformCAP
TransformCreator
TransformCreatorAP
TransformCreatorCAP
Transform_info
Transform_infoAP
Transform_infoCAP
Translate
TranslateAP
TranslateCAP
TranslateCreator
TranslateCreatorAP
TranslateCreatorCAP
Translate_info
Translate_infoAP
Translate_infoCAP
UnconstrainedTorsionsMover
UnconstrainedTorsionsMoverAP
UnconstrainedTorsionsMoverCAP
WriteLigandMolFile
WriteLigandMolFileAP
WriteLigandMolFileCAP
WriteLigandMolFileCreator
WriteLigandMolFileCreatorAP
WriteLigandMolFileCreatorCAP
__CPP_AddHydrogen__
__CPP_AddHydrogensCreator__
__CPP_AddHydrogens__
__CPP_AtomCountFilterCreator__
__CPP_AtomCountFilter__
__CPP_ChainExistsFilterCreator__
__CPP_ChainExistsFilter__
__CPP_CompleteConnectionsFilterCreator__
__CPP_CompleteConnectionsFilter__
__CPP_CompoundTranslateCreator__
__CPP_CompoundTranslate__
__CPP_ComputeLigandRDFCreator__
__CPP_ComputeLigandRDF__
__CPP_FinalMinimizerCreator__
__CPP_FinalMinimizer__
__CPP_GrowLigandCreator__
__CPP_GrowLigand__
__CPP_HBondAcceptorFilterCreator__
__CPP_HBondAcceptorFilter__
__CPP_HBondDonorFilterCreator__
__CPP_HBondDonorFilter__
__CPP_HeavyAtomFilterCreator__
__CPP_HeavyAtomFilter__
__CPP_HighResDockerCreator__
__CPP_HighResDocker__
__CPP_InterfaceBuilderLoaderCreator__
__CPP_InterfaceBuilderLoader__
__CPP_InterfaceScoreCalculatorCreator__
__CPP_InterfaceScoreCalculator__
__CPP_LigandAreaLoaderCreator__
__CPP_LigandAreaLoader__
__CPP_LigandDesignCreator__
__CPP_LigandDesign__
__CPP_MinimizeBackboneCreator__
__CPP_MinimizeBackbone__
__CPP_MinimizeLigand__
__CPP_MolarMassFilterCreator__
__CPP_MolarMassFilter__
__CPP_MolecularMassFilterCreator__
__CPP_MolecularMassFilter__
__CPP_MoveMapBuilderLoaderCreator__
__CPP_MoveMapBuilderLoader__
__CPP_RandomConformerMover__
__CPP_RandomConformersCreator__
__CPP_RandomConformers__
__CPP_ResidueTorsionRestraints__
__CPP_RigidSearchMover__
__CPP_RotateCreator__
__CPP_Rotate__
__CPP_RotatesCreator__
__CPP_Rotates__
__CPP_SlideTogetherCreator__
__CPP_SlideTogether__
__CPP_StartFromCreator__
__CPP_StartFrom__
__CPP_TetherLigand__
__CPP_TransformCreator__
__CPP_Transform__
__CPP_TranslateCreator__
__CPP_Translate__
__CPP_UnconstrainedTorsionsMover__
__CPP_WriteLigandMolFileCreator__
__CPP_WriteLigandMolFile__
Functions
add_ligand_conditionally
append_automorphic_rmsd
append_interface_deltas
append_ligand_RMSD
append_ligand_grid_scores
append_ligand_travel
append_multi_residue_ligand_RMSD
append_radius_of_gyration
apply_rotate
check_RMSD
check_score
constrain_ligand_torsions
find_attach_pt
find_peptide_attach_pt
find_unconnected_residues
frac_atoms_within
generate_unique_name
get_distribution
get_incomplete_connections
get_ligand_seqpos
get_ligand_torsion_constraints
get_rb_atr_and_rep_scores
grid_rotamer_trials
grid_rotamer_trials_atr_rep
grid_score
grid_score_atr_rep
grow
has_incomplete_connections
make_atr_rep_grid
make_atr_rep_grid_without_ligand
make_atr_rep_grid_without_ligands
move_ligand_neighbor_to_desired_position
move_ligand_to_desired_centroid
passes_filters
random_connection
rb_grid_rotamer_trials_atr_rep
rb_grid_score_atr_rep
reorder_with_first_non_mobile_as_root
restrain_ligand_nbr_atom
restrict_to_protein_residues
rotamers_for_trials
select_best_poses
torsion_constraints_from_chi_rotamers
torsion_constraints_from_rotamers
Variables
Gaussian
Uniform
__package__
[
hide private
]