MHCXGraph.core.subgraphs.extract_surface_subgraph_asa¶
- MHCXGraph.core.subgraphs.extract_surface_subgraph_asa(g: Graph, asa_threshold: float, inverse: bool = False, filter_dataframe: bool = True, recompute_distmat: bool = False, update_coords: bool = True, return_node_list: bool = False) Graph | list[str] | None[source]¶
Select nodes by absolute solvent accessibility (ASA).
- Parameters:
g (nx.Graph) – Input graph. Nodes are expected to carry ‘asa’ (float, in Å^2).
asa_threshold (float) – Minimum ASA to include.
inverse (bool, default=False) – If True, include ASA < threshold.
filter_dataframe (bool, default=True) – Filter graph-level DataFrames to subgraph nodes.
recompute_distmat (bool, default=False) – Recompute graph[‘dist_mat’] from pdb_df if available.
update_coords (bool, default=True) – Rebuild graph[‘coords’] from node attributes.
return_node_list (bool, default=False) – If True, return the resolved node list instead of a subgraph.
- Returns:
Subgraph or node list.
- Return type: