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Generate fingerprint from PDB file + pocket indices #65

@dominiquesydow

Description

@dominiquesydow

Currently, we generate fingerprints from structure KLIFS IDs.
Add API to generate fingerprint from a PDB ID + indices for 85 binding site residues.

  • Rename kissim.io.data.KlifsToKissimData to KissimData with the following methods
    • KissimData.from_structure_klifs_id(structure_klifs_id, klifs_session)
    • KissimData.from_pdb(pdb_id_or_file, chain_id, alternate_model_id, residue_ids, residue_ixs, kinase_name)
    • Update kissim.io.biopython.PocketBioPython and kissim.io.dataframe.DataFrame
  • Rename KissimData attribute structure_klifs_id > structure_id
  • Add Fingerprint.from_pdb
  • Add FingerprintGenerator.from_pdb
  • Add kissim.encoding.features.BaseFeature.from_pdb

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