Will take a list of proteins and a mutation dictionary and return a
set of "lig" "rec" legs and msj for running the sims.
Should also return a script that will fire all the jobs off.
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__init__(self,
structure_fname,
host_name,
num_proc,
mutation_fname,
jobname)
Takes in parameters generated from the driver script |
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run(self)
Run the workflow |
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stage_one(self)
Run prime to generate mutants |
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stage_two(self)
Get mutation dictionary |
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stage_three(self)
Stage 3 build input files for FEP |
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stage_four(self)
tar it all up |
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Inherited from object:
__delattr__,
__format__,
__getattribute__,
__hash__,
__new__,
__reduce__,
__reduce_ex__,
__repr__,
__setattr__,
__sizeof__,
__str__,
__subclasshook__
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