drugforge.spectrum.blast.bsite_similarity

drugforge.spectrum.blast.bsite_similarity(df: DataFrame, pdb_file: str, ref_chain: str = 'A', lig_resname: str = 'LIG') → DataFrame[source]

Calculate similarity score for the residues in the binding pocket

Parameters:

  • df (pandas.DataFrame) – DataFrame generated from Blast search

  • pdb_file (str) – PDB given as a reference that will be used to dtermine the binding site

  • ref_chain (str, optional) – Identifier of chain that contains/interacts with the ligand , by default “A”

  • lig_resname (str, optional) – Identifier for ligand, by default ‘LIG’