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"cells": [ |
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{ |
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"cell_type": "code", |
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"execution_count": 1, |
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"metadata": { |
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"scrolled": false |
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}, |
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"outputs": [ |
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{ |
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"name": "stdout", |
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"output_type": "stream", |
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"text": [ |
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"\n", |
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"Acyclic:\n", |
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"substructures : {'linear', 'non linear'}\n", |
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"node_labeled : True\n", |
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"\n", |
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"\n", |
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"Alkane:\n", |
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"substructures : {'linear', 'non linear'}\n", |
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"node_labeled : False\n", |
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"edge_labeled : False\n", |
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"class_number : 123\n", |
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"\n", |
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"\n", |
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"MAO:\n", |
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"substructures : {'linear', 'non linear'}\n", |
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"node_labeled : True\n", |
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"edge_labeled : True\n", |
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"is_directed : False\n", |
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"edge_attr_dim : 0\n", |
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"class_number : 2\n", |
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"\n", |
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"\n", |
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"PAH:\n", |
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"substructures : {'linear', 'non linear'}\n", |
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"node_labeled : False\n", |
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"edge_labeled : False\n", |
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"is_directed : False\n", |
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"dataset_size : 94\n", |
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"class_number : 2\n", |
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"\n", |
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"\n", |
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"MUTAG:\n", |
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"substructures : {'linear', 'non linear'}\n", |
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"node_labeled : True\n", |
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"edge_labeled : True\n", |
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"is_directed : False\n", |
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"dataset_size : 188\n", |
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"class_number : 2\n", |
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"\n", |
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"\n", |
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"Letter-med:\n", |
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"substructures : {'linear', 'non linear'}\n", |
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"node_labeled : False\n", |
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"edge_labeled : False\n", |
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"is_directed : False\n", |
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"dataset_size : 2250\n", |
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"ave_node_degree : 1.35270582010582\n", |
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"min_node_degree : 0.0\n", |
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"max_node_degree : 2.4\n", |
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"ave_fill_factor : 0.15517701625094482\n", |
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"max_fill_factor : 0.3333333333333333\n", |
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"class_number : 15\n", |
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"\n", |
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"\n", |
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"ENZYMES:\n", |
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"substructures : {'linear', 'non linear'}\n", |
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"node_labeled : True\n", |
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"ave_node_degree : 3.862625314410413\n", |
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"min_node_degree : 0.32\n", |
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"max_node_degree : 5.230769230769231\n", |
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"node_attr_dim : 18\n", |
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"edge_attr_dim : 0\n", |
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"class_number : 6\n", |
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"\n", |
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"\n", |
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"D&D:\n", |
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"substructures : {'linear', 'non linear'}\n", |
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"node_labeled : True\n", |
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"edge_labeled : False\n", |
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"is_directed : False\n", |
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"\n", |
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"\n", |
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"NCI1:\n", |
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"substructures : {'linear', 'non linear'}\n", |
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"node_labeled : True\n", |
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"\n", |
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"\n", |
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"NCI109:\n", |
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"substructures : {'linear', 'non linear'}\n", |
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"node_labeled : True\n", |
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"\n", |
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"\n", |
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"AIDS:\n", |
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"substructures : {'linear', 'non linear'}\n", |
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"node_labeled : True\n", |
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"edge_labeled : True\n", |
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"min_node_degree : 0.6\n", |
|
|
|
|
|
"max_node_degree : 2.8333333333333335\n", |
|
|
|
|
|
"ave_fill_factor : 0.08679744688995196\n", |
|
|
|
|
|
"min_fill_factor : 0.011412742382271468\n", |
|
|
|
|
|
"max_fill_factor : 0.25\n", |
|
|
|
|
|
"node_label_num : 38\n", |
|
|
|
|
|
"edge_label_num : 3\n", |
|
|
|
|
|
"node_attr_dim : 4\n", |
|
|
|
|
|
"edge_attr_dim : 0\n", |
|
|
|
|
|
"class_number : 2\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"Mutagenicity:\n", |
|
|
|
|
|
"substructures : {'linear', 'non linear'}\n", |
|
|
|
|
|
"node_labeled : True\n", |
|
|
|
|
|
"edge_labeled : True\n", |
|
|
|
|
|
"is_directed : False\n", |
|
|
|
|
|
"dataset_size : 4337\n", |
|
|
|
|
|
"ave_node_num : 30.317731150564907\n", |
|
|
|
|
|
"min_node_num : 4\n", |
|
|
|
|
|
"max_node_num : 417\n", |
|
|
|
|
|
"ave_edge_num : 30.76942587041734\n", |
|
|
|
|
|
"min_edge_num : 3\n", |
|
|
|
|
|
"max_edge_num : 112\n", |
|
|
|
|
|
"ave_node_degree : 2.0379886162441148\n", |
|
|
|
|
|
"min_node_degree : 0.47961630695443647\n", |
|
|
|
|
|
"max_node_degree : 2.3703703703703702\n", |
|
|
|
|
|
"ave_fill_factor : 0.0431047931997047\n", |
|
|
|
|
|
"min_fill_factor : 0.0005750795047415305\n", |
|
|
|
|
|
"max_fill_factor : 0.1875\n", |
|
|
|
|
|
"node_label_num : 14\n", |
|
|
|
|
|
"edge_label_num : 3\n", |
|
|
|
|
|
"node_attr_dim : 0\n", |
|
|
|
|
|
"edge_attr_dim : 0\n", |
|
|
|
|
|
"class_number : 2\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"FIRSTMM_DB:\n", |
|
|
|
|
|
"substructures : {'non linear'}\n", |
|
|
|
|
|
"node_labeled : True\n", |
|
|
|
|
|
"edge_labeled : False\n", |
|
|
|
|
|
"is_directed : False\n", |
|
|
|
|
|
"dataset_size : 41\n", |
|
|
|
|
|
"ave_node_num : 1377.2682926829268\n", |
|
|
|
|
|
"min_node_num : 134\n", |
|
|
|
|
|
"max_node_num : 5037\n", |
|
|
|
|
|
"ave_edge_num : 3074.0975609756097\n", |
|
|
|
|
|
"min_edge_num : 320\n", |
|
|
|
|
|
"max_edge_num : 10888\n", |
|
|
|
|
|
"ave_node_degree : 4.503061007447199\n", |
|
|
|
|
|
"min_node_degree : 4.191919191919192\n", |
|
|
|
|
|
"max_node_degree : 4.776119402985074\n", |
|
|
|
|
|
"ave_fill_factor : 0.003689884678097613\n", |
|
|
|
|
|
"min_fill_factor : 0.00042914515176536197\n", |
|
|
|
|
|
"max_fill_factor : 0.017821341055914458\n", |
|
|
|
|
|
"node_label_num : 5\n", |
|
|
|
|
|
"edge_label_num : 0\n", |
|
|
|
|
|
"node_attr_dim : 1\n", |
|
|
|
|
|
"edge_attr_dim : 2\n", |
|
|
|
|
|
"class_number : 11\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"MSRC9:\n", |
|
|
|
|
|
"substructures : {'linear', 'non linear'}\n", |
|
|
|
|
|
"node_labeled : True\n", |
|
|
|
|
|
"edge_labeled : False\n", |
|
|
|
|
|
"is_directed : False\n", |
|
|
|
|
|
"dataset_size : 221\n", |
|
|
|
|
|
"ave_node_num : 40.57918552036199\n", |
|
|
|
|
|
"min_node_num : 25\n", |
|
|
|
|
|
"max_node_num : 55\n", |
|
|
|
|
|
"ave_edge_num : 97.9366515837104\n", |
|
|
|
|
|
"min_edge_num : 53\n", |
|
|
|
|
|
"max_edge_num : 145\n", |
|
|
|
|
|
"ave_node_degree : 4.8153400199203436\n", |
|
|
|
|
|
"min_node_degree : 4.176470588235294\n", |
|
|
|
|
|
"max_node_degree : 5.576923076923077\n", |
|
|
|
|
|
"ave_fill_factor : 0.06021937645679636\n", |
|
|
|
|
|
"min_fill_factor : 0.04521181915272339\n", |
|
|
|
|
|
"max_fill_factor : 0.0848\n", |
|
|
|
|
|
"node_label_num : 10\n", |
|
|
|
|
|
"edge_label_num : 0\n", |
|
|
|
|
|
"node_attr_dim : 0\n", |
|
|
|
|
|
"edge_attr_dim : 0\n", |
|
|
|
|
|
"class_number : 8\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"MSRC21:\n", |
|
|
|
|
|
"substructures : {'linear', 'non linear'}\n", |
|
|
|
|
|
"node_labeled : True\n", |
|
|
|
|
|
"edge_labeled : False\n", |
|
|
|
|
|
"is_directed : False\n", |
|
|
|
|
|
"dataset_size : 563\n", |
|
|
|
|
|
"ave_node_num : 77.52042628774423\n", |
|
|
|
|
|
"min_node_num : 51\n", |
|
|
|
|
|
"max_node_num : 141\n", |
|
|
|
|
|
"ave_edge_num : 198.32326820603907\n", |
|
|
|
|
|
"min_edge_num : 121\n", |
|
|
|
|
|
"max_edge_num : 405\n", |
|
|
|
|
|
"ave_node_degree : 5.102391320310953\n", |
|
|
|
|
|
"min_node_degree : 4.04\n", |
|
|
|
|
|
"max_node_degree : 6.6\n", |
|
|
|
|
|
"ave_fill_factor : 0.03357132864022473\n", |
|
|
|
|
|
"min_fill_factor : 0.01873405612244898\n", |
|
|
|
|
|
"max_fill_factor : 0.04652056901191849\n", |
|
|
|
|
|
"node_label_num : 22\n", |
|
|
|
|
|
"edge_label_num : 0\n", |
|
|
|
|
|
"node_attr_dim : 0\n", |
|
|
|
|
|
"edge_attr_dim : 0\n", |
|
|
|
|
|
"class_number : 20\n", |
|
|
|
|
|
"\n" |
|
|
|
|
|
] |
|
|
|
|
|
}, |
|
|
|
|
|
{ |
|
|
|
|
|
"name": "stdout", |
|
|
|
|
|
"output_type": "stream", |
|
|
|
|
|
"text": [ |
|
|
|
|
|
"\n", |
|
|
|
|
|
"SYNTHETIC:\n", |
|
|
|
|
|
"substructures : {'linear', 'non linear'}\n", |
|
|
|
|
|
"node_labeled : True\n", |
|
|
|
|
|
"edge_labeled : False\n", |
|
|
|
|
|
"is_directed : False\n", |
|
|
|
|
|
"dataset_size : 300\n", |
|
|
|
|
|
"ave_node_num : 100.0\n", |
|
|
|
|
|
"min_node_num : 100\n", |
|
|
|
|
|
"max_node_num : 100\n", |
|
|
|
|
|
"ave_edge_num : 196.0\n", |
|
|
|
|
|
"min_edge_num : 196\n", |
|
|
|
|
|
"max_edge_num : 196\n", |
|
|
|
|
|
"ave_node_degree : 3.9200000000000017\n", |
|
|
|
|
|
"min_node_degree : 3.92\n", |
|
|
|
|
|
"max_node_degree : 3.92\n", |
|
|
|
|
|
"ave_fill_factor : 0.019600000000000003\n", |
|
|
|
|
|
"min_fill_factor : 0.0196\n", |
|
|
|
|
|
"max_fill_factor : 0.0196\n", |
|
|
|
|
|
"node_label_num : 8\n", |
|
|
|
|
|
"edge_label_num : 0\n", |
|
|
|
|
|
"node_attr_dim : 1\n", |
|
|
|
|
|
"edge_attr_dim : 0\n", |
|
|
|
|
|
"class_number : 2\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"BZR:\n", |
|
|
|
|
|
"substructures : {'linear', 'non linear'}\n", |
|
|
|
|
|
"node_labeled : True\n", |
|
|
|
|
|
"edge_labeled : False\n", |
|
|
|
|
|
"is_directed : False\n", |
|
|
|
|
|
"dataset_size : 405\n", |
|
|
|
|
|
"ave_node_num : 35.75061728395062\n", |
|
|
|
|
|
"min_node_num : 13\n", |
|
|
|
|
|
"max_node_num : 57\n", |
|
|
|
|
|
"ave_edge_num : 38.358024691358025\n", |
|
|
|
|
|
"min_edge_num : 13\n", |
|
|
|
|
|
"max_edge_num : 60\n", |
|
|
|
|
|
"ave_node_degree : 2.1466610247664697\n", |
|
|
|
|
|
"min_node_degree : 2.0\n", |
|
|
|
|
|
"max_node_degree : 2.2777777777777777\n", |
|
|
|
|
|
"ave_fill_factor : 0.0314385616191916\n", |
|
|
|
|
|
"min_fill_factor : 0.017851646660510926\n", |
|
|
|
|
|
"max_fill_factor : 0.07692307692307693\n", |
|
|
|
|
|
"node_label_num : 10\n", |
|
|
|
|
|
"edge_label_num : 0\n", |
|
|
|
|
|
"node_attr_dim : 3\n", |
|
|
|
|
|
"edge_attr_dim : 0\n", |
|
|
|
|
|
"class_number : 2\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"COX2:\n", |
|
|
|
|
|
"substructures : {'linear', 'non linear'}\n", |
|
|
|
|
|
"node_labeled : True\n", |
|
|
|
|
|
"edge_labeled : False\n", |
|
|
|
|
|
"is_directed : False\n", |
|
|
|
|
|
"dataset_size : 467\n", |
|
|
|
|
|
"ave_node_num : 41.224839400428266\n", |
|
|
|
|
|
"min_node_num : 32\n", |
|
|
|
|
|
"max_node_num : 56\n", |
|
|
|
|
|
"ave_edge_num : 43.44539614561028\n", |
|
|
|
|
|
"min_edge_num : 34\n", |
|
|
|
|
|
"max_edge_num : 59\n", |
|
|
|
|
|
"ave_node_degree : 2.1077350079995685\n", |
|
|
|
|
|
"min_node_degree : 2.076923076923077\n", |
|
|
|
|
|
"max_node_degree : 2.1739130434782608\n", |
|
|
|
|
|
"ave_fill_factor : 0.025799177869507202\n", |
|
|
|
|
|
"min_fill_factor : 0.01881377551020408\n", |
|
|
|
|
|
"max_fill_factor : 0.033203125\n", |
|
|
|
|
|
"node_label_num : 8\n", |
|
|
|
|
|
"edge_label_num : 0\n", |
|
|
|
|
|
"node_attr_dim : 3\n", |
|
|
|
|
|
"edge_attr_dim : 0\n", |
|
|
|
|
|
"class_number : 2\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"DHFR:\n", |
|
|
|
|
|
"substructures : {'linear', 'non linear'}\n", |
|
|
|
|
|
"node_labeled : True\n", |
|
|
|
|
|
"edge_labeled : False\n", |
|
|
|
|
|
"is_directed : False\n", |
|
|
|
|
|
"dataset_size : 756\n", |
|
|
|
|
|
"ave_node_num : 42.42724867724868\n", |
|
|
|
|
|
"min_node_num : 20\n", |
|
|
|
|
|
"max_node_num : 71\n", |
|
|
|
|
|
"ave_edge_num : 44.544973544973544\n", |
|
|
|
|
|
"min_edge_num : 21\n", |
|
|
|
|
|
"max_edge_num : 73\n", |
|
|
|
|
|
"ave_node_degree : 2.102359895640024\n", |
|
|
|
|
|
"min_node_degree : 2.0338983050847457\n", |
|
|
|
|
|
"max_node_degree : 2.2\n", |
|
|
|
|
|
"ave_fill_factor : 0.026126638866896944\n", |
|
|
|
|
|
"min_fill_factor : 0.0144812537195001\n", |
|
|
|
|
|
"max_fill_factor : 0.0525\n", |
|
|
|
|
|
"node_label_num : 9\n", |
|
|
|
|
|
"edge_label_num : 0\n", |
|
|
|
|
|
"node_attr_dim : 3\n", |
|
|
|
|
|
"edge_attr_dim : 0\n", |
|
|
|
|
|
"class_number : 2\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"PROTEINS:\n", |
|
|
|
|
|
"substructures : {'linear', 'non linear'}\n", |
|
|
|
|
|
"node_labeled : True\n", |
|
|
|
|
|
"edge_labeled : False\n", |
|
|
|
|
|
"is_directed : False\n", |
|
|
|
|
|
"dataset_size : 1113\n", |
|
|
|
|
|
"ave_node_num : 39.05750224618149\n", |
|
|
|
|
|
"min_node_num : 4\n", |
|
|
|
|
|
"max_node_num : 620\n", |
|
|
|
|
|
"ave_edge_num : 72.8158131176999\n", |
|
|
|
|
|
"min_edge_num : 5\n", |
|
|
|
|
|
"max_edge_num : 1049\n", |
|
|
|
|
|
"ave_node_degree : 3.734642171150555\n", |
|
|
|
|
|
"min_node_degree : 1.7142857142857142\n", |
|
|
|
|
|
"max_node_degree : 5.071428571428571\n", |
|
|
|
|
|
"ave_fill_factor : 0.09599853508460923\n", |
|
|
|
|
|
"min_fill_factor : 0.0027289281997918834\n", |
|
|
|
|
|
"max_fill_factor : 0.375\n", |
|
|
|
|
|
"node_label_num : 3\n", |
|
|
|
|
|
"edge_label_num : 0\n", |
|
|
|
|
|
"node_attr_dim : 1\n", |
|
|
|
|
|
"edge_attr_dim : 0\n", |
|
|
|
|
|
"class_number : 2\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"PROTEINS_full:\n", |
|
|
|
|
|
"substructures : {'linear', 'non linear'}\n", |
|
|
|
|
|
"node_labeled : True\n", |
|
|
|
|
|
"edge_labeled : False\n", |
|
|
|
|
|
"is_directed : False\n", |
|
|
|
|
|
"dataset_size : 1113\n", |
|
|
|
|
|
"ave_node_num : 39.05750224618149\n", |
|
|
|
|
|
"min_node_num : 4\n", |
|
|
|
|
|
"max_node_num : 620\n", |
|
|
|
|
|
"ave_edge_num : 72.8158131176999\n", |
|
|
|
|
|
"min_edge_num : 5\n", |
|
|
|
|
|
"max_edge_num : 1049\n", |
|
|
|
|
|
"ave_node_degree : 3.734642171150555\n", |
|
|
|
|
|
"min_node_degree : 1.7142857142857142\n", |
|
|
|
|
|
"max_node_degree : 5.071428571428571\n", |
|
|
|
|
|
"ave_fill_factor : 0.09599853508460923\n", |
|
|
|
|
|
"min_fill_factor : 0.0027289281997918834\n", |
|
|
|
|
|
"max_fill_factor : 0.375\n", |
|
|
|
|
|
"node_label_num : 3\n", |
|
|
|
|
|
"edge_label_num : 0\n", |
|
|
|
|
|
"node_attr_dim : 29\n", |
|
|
|
|
|
"edge_attr_dim : 0\n", |
|
|
|
|
|
"class_number : 2\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"load SDF: 100%|██████████| 4457424/4457424 [00:09<00:00, 489414.03it/s]\n", |
|
|
|
|
|
"ajust data: 100%|██████████| 42687/42687 [00:09<00:00, 4562.13it/s] \n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"NCI-HIV:\n", |
|
|
|
|
|
"substructures : {'linear', 'non linear'}\n", |
|
|
|
|
|
"node_labeled : True\n", |
|
|
|
|
|
"edge_labeled : True\n", |
|
|
|
|
|
"is_directed : False\n", |
|
|
|
|
|
"dataset_size : 42682\n", |
|
|
|
|
|
"ave_node_num : 45.70945597675835\n", |
|
|
|
|
|
"min_node_num : 2\n", |
|
|
|
|
|
"max_node_num : 438\n", |
|
|
|
|
|
"ave_edge_num : 47.7137903565906\n", |
|
|
|
|
|
"min_edge_num : 1\n", |
|
|
|
|
|
"max_edge_num : 441\n", |
|
|
|
|
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"ave_node_degree : 2.087755727203458\n", |
|
|
|
|
|
"min_node_degree : 1.0\n", |
|
|
|
|
|
"max_node_degree : 4.571428571428571\n", |
|
|
|
|
|
"ave_fill_factor : 0.02739985514266206\n", |
|
|
|
|
|
"min_fill_factor : 0.002298742728466879\n", |
|
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|
|
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"max_fill_factor : 0.25\n", |
|
|
|
|
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"node_label_num : 63\n", |
|
|
|
|
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"edge_label_num : 3\n", |
|
|
|
|
|
"node_attr_dim : 0\n", |
|
|
|
|
|
"edge_attr_dim : 0\n", |
|
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|
|
|
"class_number : 3\n", |
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"\n" |
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] |
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} |
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], |
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|
"source": [ |
|
|
|
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|
"import sys\n", |
|
|
|
|
|
"sys.path.insert(0, \"../../\")\n", |
|
|
|
|
|
"from gklearn.utils.graphfiles import loadDataset\n", |
|
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|
|
|
"from gklearn.utils.graphdataset import get_dataset_attributes\n", |
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"\n", |
|
|
|
|
|
"dslist = [\n", |
|
|
|
|
|
" {'name': 'Acyclic', 'dataset': '../../datasets/acyclic/dataset_bps.ds',},\n", |
|
|
|
|
|
" {'name': 'Alkane', 'dataset': '../../datasets/Alkane/dataset.ds',\n", |
|
|
|
|
|
" 'dataset_y': '../../datasets/Alkane/dataset_boiling_point_names.txt',},\n", |
|
|
|
|
|
" {'name': 'MAO', 'dataset': '../../datasets/MAO/dataset.ds',},\n", |
|
|
|
|
|
" {'name': 'PAH', 'dataset': '../../datasets/PAH/dataset.ds',},\n", |
|
|
|
|
|
" {'name': 'MUTAG', 'dataset': '../../datasets/MUTAG/MUTAG_A.txt'},\n", |
|
|
|
|
|
" {'name': 'Letter-med', 'dataset': '../../datasets/Letter-med/Letter-med_A.txt'},\n", |
|
|
|
|
|
" {'name': 'ENZYMES', 'dataset': '../../datasets/ENZYMES_txt/ENZYMES_A_sparse.txt'},\n", |
|
|
|
|
|
" {'name': 'D&D', 'dataset': '../../datasets/DD/DD_A.txt'},\n", |
|
|
|
|
|
" {'name': 'NCI1', 'dataset': '../../datasets/NCI1/NCI1_A.txt'},\n", |
|
|
|
|
|
" {'name': 'NCI109', 'dataset': '../../datasets/NCI109/NCI109_A.txt'},\n", |
|
|
|
|
|
" {'name': 'AIDS', 'dataset': '../../datasets/AIDS/AIDS_A.txt'},\n", |
|
|
|
|
|
" \n", |
|
|
|
|
|
" {'name': 'Mutagenicity', 'dataset': '../../datasets/Mutagenicity/Mutagenicity_A.txt'},\n", |
|
|
|
|
|
" {'name': 'FIRSTMM_DB', 'dataset': '../../datasets/FIRSTMM_DB/FIRSTMM_DB_A.txt'},\n", |
|
|
|
|
|
" {'name': 'MSRC9', 'dataset': '../../datasets/MSRC_9_txt/MSRC_9_A.txt'},\n", |
|
|
|
|
|
" {'name': 'MSRC21', 'dataset': '../../datasets/MSRC_21_txt/MSRC_21_A.txt'},\n", |
|
|
|
|
|
" {'name': 'SYNTHETIC', 'dataset': '../../datasets/SYNTHETIC_txt/SYNTHETIC_A_sparse.txt'},\n", |
|
|
|
|
|
" {'name': 'BZR', 'dataset': '../../datasets/BZR_txt/BZR_A_sparse.txt'},\n", |
|
|
|
|
|
" {'name': 'COX2', 'dataset': '../../datasets/COX2_txt/COX2_A_sparse.txt'},\n", |
|
|
|
|
|
" {'name': 'DHFR', 'dataset': '../../datasets/DHFR_txt/DHFR_A_sparse.txt'}, \n", |
|
|
|
|
|
" {'name': 'PROTEINS', 'dataset': '../../datasets/PROTEINS_txt/PROTEINS_A_sparse.txt'},\n", |
|
|
|
|
|
" {'name': 'PROTEINS_full', 'dataset': '../../datasets/PROTEINS_full_txt/PROTEINS_full_A_sparse.txt'}, \n", |
|
|
|
|
|
" {'name': 'NCI-HIV', 'dataset': '../../datasets/NCI-HIV/AIDO99SD.sdf',\n", |
|
|
|
|
|
" 'dataset_y': '../../datasets/NCI-HIV/aids_conc_may04.txt',},\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"# # not working below\n", |
|
|
|
|
|
"# {'name': 'PTC_FM', 'dataset': '../../datasets/PTC/Train/FM.ds',},\n", |
|
|
|
|
|
"# {'name': 'PTC_FR', 'dataset': '../../datasets/PTC/Train/FR.ds',},\n", |
|
|
|
|
|
"# {'name': 'PTC_MM', 'dataset': '../../datasets/PTC/Train/MM.ds',},\n", |
|
|
|
|
|
"# {'name': 'PTC_MR', 'dataset': '../../datasets/PTC/Train/MR.ds',},\n", |
|
|
|
|
|
"]\n", |
|
|
|
|
|
"\n", |
|
|
|
|
|
"for ds in dslist:\n", |
|
|
|
|
|
" dataset, y = loadDataset(\n", |
|
|
|
|
|
" ds['dataset'],\n", |
|
|
|
|
|
" filename_y=(ds['dataset_y'] if 'dataset_y' in ds else None),\n", |
|
|
|
|
|
" extra_params=(ds['extra_params'] if 'extra_params' in ds else None))\n", |
|
|
|
|
|
" attrs = get_dataset_attributes(\n", |
|
|
|
|
|
" dataset, target=y, node_label='atom', edge_label='bond_type')\n", |
|
|
|
|
|
" print()\n", |
|
|
|
|
|
" print(ds['name'] + ':')\n", |
|
|
|
|
|
" for atr in attrs:\n", |
|
|
|
|
|
" print(atr, ':', attrs[atr])\n", |
|
|
|
|
|
" print()" |
|
|
|
|
|
] |
|
|
|
|
|
} |
|
|
|
|
|
], |
|
|
|
|
|
"metadata": { |
|
|
|
|
|
"kernelspec": { |
|
|
|
|
|
"display_name": "Python 3", |
|
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|
|
|
"language": "python", |
|
|
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|
|
"name": "python3" |
|
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|
|
}, |
|
|
|
|
|
"language_info": { |
|
|
|
|
|
"codemirror_mode": { |
|
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|
|
|
"name": "ipython", |
|
|
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|
|
"version": 3 |
|
|
|
|
|
}, |
|
|
|
|
|
"file_extension": ".py", |
|
|
|
|
|
"mimetype": "text/x-python", |
|
|
|
|
|
"name": "python", |
|
|
|
|
|
"nbconvert_exporter": "python", |
|
|
|
|
|
"pygments_lexer": "ipython3", |
|
|
|
|
|
"version": "3.6.8" |
|
|
|
|
|
} |
|
|
|
|
|
}, |
|
|
|
|
|
"nbformat": 4, |
|
|
|
|
|
"nbformat_minor": 2 |
|
|
|
|
|
} |