A class providing functions for performing ensemble selection and
optimization
Please note that the active_files, decoy_files, and receptor_names
should be in the same order.
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__init__(self,
source,
jobname='optimizer')
x.__init__(...) initializes x; see help(type(x)) for signature |
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| addLigands(self,
ligtype,
files) |
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| processInputs(self,
receptor_names,
active_files,
decoy_files) |
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| computeEnrichmentForEnsemble(self,
ensemble) |
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| optimizeReceptorOffsets(self,
ensemble) |
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| getAllBiggerEnsembles(self,
base_ensemble,
receptors) |
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getReportData(self,
top_ensembles)
Collect basic summary information about each of the top ensembles
chosen during the optimziation. |
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| writeSummaryFile(self,
report_file_path,
report_data) |
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scoreLigandForEnsemble(self,
lig,
ensemble)
Returns the best raw Glide Docking score for a single ligand across
the poses for a given ensemble |
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Inherited from object:
__delattr__,
__format__,
__getattribute__,
__hash__,
__new__,
__reduce__,
__reduce_ex__,
__repr__,
__setattr__,
__sizeof__,
__str__,
__subclasshook__
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