PFleet

A python package to annotate, manipulate(select/extract/combine), visualize multiple groups of related structures and ligands.

protocol

• batch autodock:

  python batchdock_autodock_vina.py
  

• analysis :

  • vina_split

  • extract distance arrray of ligand and receptor

  • extract resid of interacting residues in recepter

  • indexing residues to unified index (from MSA)

    python interaction_analysis.py -il input_ligand -ir input_receptor [-o output_dir]