import networkx as nx def loadCT(filename): content = open(filename).read().splitlines() G = nx.Graph(name=str(content[0])) tmp = content[1].split(" ") if tmp[0] == '': nb_nodes = int(tmp[1]) nb_edges = int(tmp[2]) else: nb_nodes = int(tmp[0]) nb_edges = int(tmp[1]) for i in range(0, nb_nodes): tmp = content[i + 2].split(" ") tmp = [x for x in tmp if x != ''] G.add_node(i, label=tmp[3]) for i in range(0, nb_edges): tmp = content[i+G.number_of_nodes()+2].split(" ") tmp = [x for x in tmp if x != ''] G.add_edge(int(tmp[0]) - 1, int(tmp[1]) - 1, label=int(tmp[3])) return G def loadGXL(filename): import networkx as nx import xml.etree.ElementTree as ET tree = ET.parse(filename) root = tree.getroot() index = 0 G = nx.Graph() dic={} for node in root.iter('node'): label = node.find('attr')[0].text dic[node.attrib['id']] = index G.add_node(index, id=node.attrib['id'], label=label) index += 1 for edge in root.iter('edge'): label = edge.find('attr')[0].text G.add_edge(dic[edge.attrib['from']], dic[edge.attrib['to']], label=label) return G def loadDataset(filename): from os.path import dirname, splitext dirname_dataset = dirname(filename) extension = splitext(filename)[1][1:] data = [] y = [] if(extension == "ds"): content = open(filename).read().splitlines() for i in range(0, len(content)): tmp = content[i].split(' ') data.append(loadCT(dirname_dataset + '/' + tmp[0])) y.append(float(tmp[1])) elif(extension == "cxl"): import xml.etree.ElementTree as ET tree = ET.parse(filename) root = tree.getroot() data = [] y = [] for graph in root.iter('print'): mol_filename = graph.attrib['file'] mol_class = graph.attrib['class'] data.append(loadGXL(dirname_dataset + '/' + mol_filename)) y.append(mol_class) return data, y