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Description: Supplementary data for GraphSite

Wiki

Benchmarking dataset

clusters.yaml: binding site clusters

protein-data: protein features:

  • *.fasta protein sequence in the FASTA format
  • *.pdb protein structure in the PDB format
  • *.pops protein surface calculated by the POPS program
  • *.profile protein sequence profile calculated by the PROFILpro program

pocket-data: pocket features:

  • *.lpc ligand-protein contacts calculated by the LPC program
  • *.mol…

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