import graph_tool as gt import graph_tool.topology as gtt # def read_graph_tool_graph(file_path, seeds, datasets, ignored_edge_types, max_deg, ignore_non_seed_baits=False, include_indirect_drugs=False, include_non_approved_drugs=False): def read_graph_tool_graph(file_path, seeds, max_deg, include_indirect_drugs=False, include_non_approved_drugs=False, target='drug'): r"""Reads a graph-tool graph from file. Reads a graph-tool graph from graphml or gt file and returns is along with the internal IDs of the seed and viral seeds and the drugs. Parameters ---------- file_path : str A string specifying the path to a graphml or gt file. seeds : list of str A list of drugstone IDs identifying the seed seeds. include_indirect_drugs : bool If True, edges from non-seed host proteins to drugs are ignored when ranking drugs. include_non_approved_drugs : bool If True, also non-approved drugs are included in the analysis target : str A string specifying the target of the search, either "drug" or "drug-target" Returns ------- g : graph_tool.Graph The constructed graph. seed_ids : list of int The graph indices for all seed nodes drug_ids : list of int The graph indices for all drug nodes """ # Read the graph. g = gt.load_graph(file_path) # g = gtt.extract_largest_component(gg, directed=False, prune=True) # this line is added since we need to work with the LCC of the graphs for all algorithms # drug_protein = "DrugHasTarget" d_type = "drug" node_name_attribute = "drugstone_id" # nodes in the input network which is created from RepoTrialDB have primaryDomainId as name attribute # Delete all nodes that are not contained in the selected datasets and have degrees higher than max_deg deleted_nodes = [] for node in range(g.num_vertices()): # if not g.vertex_properties["name"][node] in set(seeds) and g.vertex(node).out_degree() > max_deg: if not g.vertex_properties[node_name_attribute][node] in set(seeds) and g.vertex(node).out_degree() > max_deg: deleted_nodes.append(node) # remove all drugs from graph if we are not looking for drugs elif target != 'drug' and g.vertex_properties["type"][node] == d_type: deleted_nodes.append(node) g.remove_vertex(deleted_nodes, fast=True) # Retrieve internal IDs of seed_ids and viral_protein_ids. seeds = set(seeds) seed_ids = [] drug_ids = [] is_matched = {protein: False for protein in seeds} for node in range(g.num_vertices()): node_type = g.vertex_properties["type"][node] if g.vertex_properties[node_name_attribute][node] in seeds: seed_ids.append(node) is_matched[g.vertex_properties[node_name_attribute][node]] = True if node_type == d_type: if include_non_approved_drugs: drug_ids.append(node) else: drug_groups = g.vertex_properties["status"][node].split(', ') if "approved" in drug_groups: drug_ids.append(node) # Check that all seed seeds have been matched and throw error, otherwise. for protein, found in is_matched.items(): if not found: raise ValueError("Invaliddd seed protein {}. No node named {} in {}.".format(protein, protein, file_path)) # Delete edges that should be ignored or are not contained in the selected dataset. deleted_edges = [] if (drug_ids and not include_indirect_drugs): # If only_direct_drugs should be included, remove any drug-protein edges that the drug is not a direct neighbor of any seeds direct_drugs = set() for edge in g.edges(): if g.vertex_properties["type"][edge.target()] == d_type and edge.source() in seed_ids: direct_drugs.add(edge.target()) elif g.vertex_properties["type"][edge.source()] == d_type and edge.target() in seed_ids: direct_drugs.add(edge.source()) for drug in direct_drugs: print(int(drug)) for edge in g.edges(): if g.edge_properties["type"][edge] == 'drug-protein': if g.vertex_properties["type"][edge.target()] == d_type and edge.target() not in direct_drugs: deleted_edges.append(edge) if int(edge.target()) in drug_ids: drug_ids.remove(int(edge.target())) elif g.vertex_properties["type"][edge.source()] == d_type and edge.source() not in direct_drugs: deleted_edges.append(edge) if int(edge.source()) in drug_ids: drug_ids.remove(int(edge.source())) g.set_fast_edge_removal(fast=True) for edge in deleted_edges: g.remove_edge(edge) g.set_fast_edge_removal(fast=False) # Return the graph and the indices of the seed_ids and the seeds. return g, seed_ids, drug_ids