schrodinger.ui.sequencealignment.structure_utils module

schrodinger.ui.sequencealignment.structure_utils.calculate_sasa_dict(ignore_backbone=False, include_calpha=False)[source]

This code comes from reactive_protein_residues.py script.

Calculates the surface-accessable surface area (SASA) for each residue’s side-chain, and stores them in a dictionary, where the res name is a key.

Parameters

  • ignore_backbone – boolean

  • ignore_backbone – When True, backbone N and C atoms will be deleted from a fragment before surface area calculation.

  • include_calpha – boolean

  • include_calpha – When True C-alpha will be included in surface area calculation.