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AutoDockMoleculePreparation
Base class for facades for preparing MolKit molecules to be used in an
AutoDock experiment.
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ReceptorPreparation
Facade for preparing a MolKit molecule to be used as the receptor in an
AutoDock experiment derived from AutoDockMoleculePreparation class.
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AD4ReceptorPreparation
Facade for preparing a MolKit molecule to be used as the receptor in an
AutoDock4 experiment derived from AutoDockMoleculePreparation class.
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ReceptorWriter
ReceptorWriter class writes a receptor molecule which has a
ReceptorPreparationObject to a file
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AD4ReceptorWriter
AD4ReceptorWriter class writes a receptor molecule which has a
ReceptorPreparationObject to a pdbqt file
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LigandPreparation
Facade for preparing a MolKit molecule to be used as the ligand in an
AutoDock experiment.
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AD4LigandPreparation
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LigandWriter
LigandWriter class writes a ligand molecule which has a
LigandPreparationObject to a file
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AD4LigandWriter
AD4LigandWriter class writes a ligand molecule which has a
LigandPreparationObject to a file
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RotatableBondManager
flags bonds of ligand molecules for possible rotability and
active rotability.
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AD4FlexibleDockingPreparation
Facade for preparing input for an AutoDock4 experiment
with ligand plus flexible sidechains in the receptor in one file
This preparation involves:
1.
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AD4FlexibleReceptorPreparation
Facade for preparing 'receptor' input for an AutoDock4 experiment
with flexible sidechains in the receptor in flexres_filename
rest of the receptor in the rigid_filename
This preparation involves:
1.
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