Files

Graph files

• Index, Molecular_to_Motif edges, Motif_to_Subpocket edges (~4MB): Baidu Netdisk: GraphEdges1 (passwd: 2eu9)

• Subpocket_to_Subpocket edges (~25GB): Baidu Netdisk: GraphEdges2 (passwd: xe8r)

  [ [node, node, weight],  [node, node, weight],  [node, node, weight], ...... ] Weight = Similarity（-0.4<=Weight <=0）
  

Processing code (partical)

Segment_Ligand_and_Protein.ipynb: Used for splitting molecules and proteins.
generate_edges.ipynb: Used for generating edges between molecules and Motifs, as well as between Motifs and Subpockets.