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Utils

utils.py Contains utility functions

plbenchmark.utils.convert_error(error_value, value, original_type, final_type, temperature=300.0, out_unit=None)

Converts an experimental value into another derived quantity with specified unit.

Parameters

• error_value – float, error of val, numerical value

• value – float, numerical value

• original_type – string, code for the original observable. Can be dg, ki, ic50, pic50

• final_type – string, code for the desired derived quantity. Can be dg, ki, ic50, pic50

• temperature – float, temperature in kelvin

• out_unit – unit of type pint, output unit of final_type, needs to fit to the requested final_type

Returns

pint.Quantity with desired unit

plbenchmark.utils.convert_value(value, original_type, final_type, temperature=300.0, out_unit=None)

Converts an experimental value into another derived quantity with specified unit.

Parameters

• value – float, numerical value

• original_type – string, code for the original observable. Can be dg, ki, ic50, pic50

• final_type – string, code for the desired derived quantity. Can be dg, ki, ic50, pic50

• temperature – float, temperature in kelvin

• out_unit – unit of type pint, output unit of final_type, needs to fit to the requested final_type

Returns

pint.Quantity with desired unit

plbenchmark.utils.find_doi_url(doi)

Finds the links to a digital object identifier (doi).

Parameters

doi – string

Returns

string compiled string including the urls to the publication

plbenchmark.utils.find_pdb_url(pdb)

Finds the links to a pdb or a list of pdb codes.

Parameters

pdb – string or list of strings

Returns

string compiled string including the urls to the pdb entries