Module reliability

Classes

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ProteinCheckParameters

Results
The Results object stores the results from a protein health check.

Functions

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run_quick_check(ct, binding_site_atoms=None)
Runs a quick analysis of protein health.

run_check(ct, params)
Returns a Results object of problems spotted in the protein.

find_isolated_water_molecules(ct)
Finds water molecules that are isolated (greater than 4.6 A) from other water clusters.

main()

Variables

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__package__ = 'schrodinger.protein'

Function Details

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run_quick_check(ct, binding_site_atoms=None)


Runs a quick analysis of protein health.
@param ct:  protein CT
@type  ct:  C{schrodinger.structure)

@param binding_site_asl: list of atom indices to define binding site.
                         Limits checks to area around the binding site.
@type  binding_site_asl: L{atom indices}

@rtype str

Returns a Results object of problems spotted in the protein.

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.