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2015-1Schrodinger Python API
Package schrodinger :: Package application :: Package desmond :: Module covalent_fep_prep :: Class ProcessLigands
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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

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2015-1Schrodinger Python API
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