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__init__(self,
jp=None)
Initialize from parameters dictionary. |
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writeDockingStage(self,
mode,
receptor,
input,
output,
outtype,
gencodes_out_set=None,
frags=False,
recombine=True,
unique_field=None)
Writes stage that describes how the docking will be executed. |
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writeGenConfsStage(self,
receptor_suffix,
input,
output)
Writes stages that generate MMFFs and OPLS conformers from the input,
combine them with the input, and put into output. |
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writePreFilterStage(self,
input,
output,
custom_filter_text)
Writes the stage that filters by specified LigFilter criteria |
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| writePrepareStages(self,
lastoutput,
recombine) |
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