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

Class ProcessLigands

object --+
         |
        ProcessLigands

Supports calling mapper and generating mae files for running multisim

Instance Methods

[hide private]

__init__(self, ligands, jobname)
x.__init__(...) initializes x; see help(type(x)) for signature

generate_pv_file(self)

generate_pkl_file(self)

generate_mae_files(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, ligands, jobname)
(Constructor)

x.__init__(...) initializes x; see help(type(x)) for signature

Parameters:

ligands - list of cts

Overrides: object.__init__

generate_mae_files(self)

Parameters:

filename - The root name of the generated mae files

Class ProcessLigands

__init__(self, ligands, jobname) (Constructor)

generate_mae_files(self)

init(self, ligands, jobname)
(Constructor)