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add alkyl prop to graph node
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chebai_graph/preprocessing/reader/augmented_reader.py

Lines changed: 6 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -704,7 +704,12 @@ def _construct_nodes_to_graph_node_structure(
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- Graph-level node attributes.
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- Edge attributes for graph-level connections.
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"""
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graph_node = {k.NODE_LEVEL: k.GRAPH_NODE_LEVEL, "FG": "graph_fg", "RING": "0"}
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graph_node = {
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k.NODE_LEVEL: k.GRAPH_NODE_LEVEL,
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"FG": "graph_fg",
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"RING": "0",
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"is_alkyl": "0",
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}
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graph_to_nodes_edges = {}
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graph_edge_index = [[], []]

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