Package schrodinger :: Package application :: Package desmond :: Module covalent_fep_prep :: Class Workflow

Class Workflow

object --+
         |
        Workflow

Instance Methods

[hide private]

__init__(self, proteins, jobname, covalent_ligand_asl, receptor_residue_asl)
Takes a ligand fragment cut from protein

run(self)

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, proteins, jobname, covalent_ligand_asl, receptor_residue_asl)
(Constructor)

Takes a ligand fragment cut from protein

Parameters:

protein - list of ct's
covalent_residue_asl - The residue asl for "covalent ligand"
boneded_residue_asl - The residue asl that the "covalent ligand" is bonded to. Often a CYS or SER residue

Overrides: object.__init__

Class Workflow

__init__(self, proteins, jobname, covalent_ligand_asl, receptor_residue_asl) (Constructor)

init(self, proteins, jobname, covalent_ligand_asl, receptor_residue_asl)
(Constructor)