I have found quite a severe bug in construct_graph when using the add_distance_threshold edge construction function.

Essentially, spurious edges are added to the graph that should not appear, based on the provided threshold distance in Angstroms.

I have decided to make an issue here ASAP before I can diagnose this but I intend to track down why this is happening.

This is potentially a very serious bug as using threshold_distance edges is a common protein graph construction technique and may result in people being unaware of the true structure of their data.

Version

• MacOSX
• Python 3.12.4

import graphein graphein.__version__ # '1.7.7'

Steps to reproduce bug

Download AlphaFold predicted structure here

uniprot_id = "P04629" from functools import partial from graphein.protein import construct_graph from graphein.protein.config import ProteinGraphConfig from graphein.protein.edges.distance import add_distance_threshold u, v = 'A:MET:1', 'A:LEU:526' new_edge_funcs = {"edge_construction_functions": [partial(add_distance_threshold, long_interaction_threshold=5, threshold=10.)]} config = ProteinGraphConfig(**new_edge_funcs) g_dist_all = construct_graph( path = f"{uniprot_id}.pdb", config=config, ) g_dist_all.get_edge_data(u, v) # {'kind': {'distance_threshold'}, 'distance': 48.41152358823357}

Note that this edge mysteriously appears, despite the node-node distance being well over the threshold distance specified!