schrodinger.protein.reliability module¶
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schrodinger.protein.reliability.
run_quick_check
(ct, binding_site_atoms=None)¶ Runs a quick analysis of protein health.
Parameters: - ct (schrodinger.structure) – protein CT
- binding_site_asl (atom indices) – list of atom indices to define binding site. Limits checks to area around the binding site.
:rtype str
Returns a Results object of problems spotted in the protein.
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schrodinger.protein.reliability.
run_check
(ct, params)¶ Returns a Results object of problems spotted in the protein.
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schrodinger.protein.reliability.
find_isolated_water_molecules
(ct)¶ Finds water molecules that are isolated (greater than 4.6 A) from other water clusters.
Returns a list of tuples (water_molecule, distance). The water molecule is represented as a set() of atom indexes, and the distance is the minimum distance from another water molecule.
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class
schrodinger.protein.reliability.
ProteinCheckParameters
¶ Bases:
object
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__init__
()¶ Initialize self. See help(type(self)) for accurate signature.
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enableSidechainPacking
()¶
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disableSidechainPacking
()¶
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setBindingSiteASL
(site_asl)¶
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class
schrodinger.protein.reliability.
Results
(model)¶ Bases:
object
The Results object stores the results from a protein health check.
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__init__
(model)¶ Initialize self. See help(type(self)) for accurate signature.
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getTextSummary
()¶ Returns a summary of problems found in the protein. If no problems, returns an empty list.
:rtype list of str
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schrodinger.protein.reliability.
main
()¶