bis_protein_structure.CROSSLINK.calculate_sa_map

bis_protein_structure.CROSSLINK.calculate_sa_map(chain_id, chain, residue_dict, solvent_raw_datas)

Calculates the solvent accessibility (SA) map for a protein chain.

Parameters:

• chain_id (str) – Chain identifier.

• chain (Bio.PDB.Chain) – Chain object from the parsed structure.

• residue_dict (dict) – Dictionary mapping chain IDs to residues and their positions.

• solvent_raw_datas (list) – List containing raw solvent accessibility data for each residue.

Returns:

• residue_length (int) – Number of residues in the chain.

• sa_map (numpy.ndarray) – A 2D array representing the solvent accessibility map, with values between 0 and 1.