drugforge.alchemy.predict.ki_to_dg

drugforge.alchemy.predict.ki_to_dg(ki: ~pint.Quantity, uncertainty: ~pint.Quantity, temperature: ~pint.Quantity = <Quantity(298.15, 'kelvin')>) → tuple[Quantity, Quantity]

Convenience method to convert a Ki w/ a given uncertainty to an experimental estimate of the binding free energy.

Args:

ki: Experimental Ki value (e.g. 5 * unit.nanomolar) uncertainty: Experimental error. Note: returns 0 if =< 0 * unit.nanomolar. temperature: Experimental temperature. Default: 298.15 * unit.kelvin.

Returns:

dg: Gibbs binding free energy. ddg: Error in binding free energy.