Class to generate and store experimental and newXP information for a
single protein-ligand complex
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__init__(self,
ligand_ct,
ligfile,
gridfile,
comp_basename,
zroff,
offset)
Input is the protein and ligand cts |
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_getBindingData(self,
propname)
Grab experimental binding data from ligand ct |
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setWatermapParameters(self,
wmfile)
Specify WaterMap parameters for a complex. |
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| _makeValidationBasename(self,
basename,
params,
count) |
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myNewDir(self,
dirname)
Create new directory if it doesn't already exist. |
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createGlideInput(self,
basename,
stepname,
params=None,
count=None,
jobtype='xp6',
testligs='',
startlig=1,
endlig=0)
Create input files necessary to run Glide docking for indicated step
of New XP workflow. |
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findGlideInput(self,
basename,
stepname)
Method to determine whether input (directory and) files exist to run
Glide docking job for specified step in "New XP" workflow. |
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| getWmapParams(self,
basename) |
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Inherited from object:
__delattr__,
__format__,
__getattribute__,
__hash__,
__new__,
__reduce__,
__reduce_ex__,
__repr__,
__setattr__,
__sizeof__,
__str__,
__subclasshook__
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