Overview

biometal analyses metalloproteins.

Hydrophobic Contrast

biometal can implement the hydrophobic contrast function as implemented in (1990) Where metal ions bind in proteins:

>>> import atomium
>>> import biometal
>>> model = atomium.fetch('1ton').model
>>> zinc = model.atom(element='ZN')
>>> biometal.hydrophobic_contrast(model, *zinc.location, 4)
435.9691187500001

This uses atomic solvation parameters to determine hydrophobicity. To use the square of partial charge instead, use the pc=True argument.