@@ -35,50 +35,26 @@ def get_aspirin_graph(self):
3535
3636 # --- Node features: atomic numbers (C=6, O=8) ---
3737 # Shape of x : num_nodes x num_of_node_features
38+ # fmt: off
3839 x = torch .tensor (
3940 [
40- [
41- 6
42- ], # C0 - This feature belongs to atom/node with `0` value in edge_index
43- [
44- 6
45- ], # C1 - This feature belongs to atom/node with `1` value in edge_index
46- [
47- 8
48- ], # O2 - This feature belongs to atom/node with `2` value in edge_index
49- [
50- 8
51- ], # O3 - This feature belongs to atom/node with `3` value in edge_index
52- [
53- 6
54- ], # C4 - This feature belongs to atom/node with `4` value in edge_index
55- [
56- 6
57- ], # C5 - This feature belongs to atom/node with `5` value in edge_index
58- [
59- 6
60- ], # C6 - This feature belongs to atom/node with `6` value in edge_index
61- [
62- 6
63- ], # C7 - This feature belongs to atom/node with `7` value in edge_index
64- [
65- 6
66- ], # C8 - This feature belongs to atom/node with `8` value in edge_index
67- [
68- 6
69- ], # C9 - This feature belongs to atom/node with `9` value in edge_index
70- [
71- 6
72- ], # C10 - This feature belongs to atom/node with `10` value in edge_index
73- [
74- 8
75- ], # O11 - This feature belongs to atom/node with `11` value in edge_index
76- [
77- 8
78- ], # O12 - This feature belongs to atom/node with `12` value in edge_index
41+ [6 ], # C0 - This feature belongs to atom/node with 0 value in edge_index
42+ [6 ], # C1 - This feature belongs to atom/node with 1 value in edge_index
43+ [8 ], # O2 - This feature belongs to atom/node with 2 value in edge_index
44+ [8 ], # O3 - This feature belongs to atom/node with 3 value in edge_index
45+ [6 ], # C4 - This feature belongs to atom/node with 4 value in edge_index
46+ [6 ], # C5 - This feature belongs to atom/node with 5 value in edge_index
47+ [6 ], # C6 - This feature belongs to atom/node with 6 value in edge_index
48+ [6 ], # C7 - This feature belongs to atom/node with 7 value in edge_index
49+ [6 ], # C8 - This feature belongs to atom/node with 8 value in edge_index
50+ [6 ], # C9 - This feature belongs to atom/node with 9 value in edge_index
51+ [6 ], # C10 - This feature belongs to atom/node with 10 value in edge_index
52+ [8 ], # O11 - This feature belongs to atom/node with 11 value in edge_index
53+ [8 ], # O12 - This feature belongs to atom/node with 12 value in edge_index
7954 ],
8055 dtype = torch .float ,
8156 )
57+ # fmt: on
8258
8359 # --- Edge list (bidirectional) ---
8460 # Shape of edge_index for undirected graph: 2 x num_of_edges; (2x26)
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