e3fp.fingerprint package

Subpackages

• e3fp.fingerprint.metrics package
  • Submodules
    • e3fp.fingerprint.metrics.array_metrics module
      • cosine()
      • dice()
      • pearson()
      • soergel()
      • tanimoto()
    • e3fp.fingerprint.metrics.fprint_metrics module
      • cosine()
      • dice()
      • distance()
      • hamming()
      • pearson()
      • soergel()
      • tanimoto()
  • Module contents
    • cosine()
    • dice()
    • pearson()
    • soergel()
    • tanimoto()

Submodules

• e3fp.fingerprint.array_ops module
  • as_unit()
  • calculate_angles()
  • make_distance_matrix()
  • make_rotation_matrix()
  • make_transform_matrix()
  • pad_array()
  • project_to_plane()
  • quaternion_to_transform_matrix()
  • rotate_angles()
  • transform_array()
  • transform_matrix_to_quaternion()
  • unpad_array()
• e3fp.fingerprint.db module
  • FingerprintDatabase
    • FingerprintDatabase.add_fingerprints()
    • FingerprintDatabase.as_type()
    • FingerprintDatabase.bits
    • FingerprintDatabase.fold()
    • FingerprintDatabase.fp_num
    • FingerprintDatabase.from_array()
    • FingerprintDatabase.get_density()
    • FingerprintDatabase.get_prop()
    • FingerprintDatabase.get_subset()
    • FingerprintDatabase.load()
    • FingerprintDatabase.save()
    • FingerprintDatabase.savetxt()
    • FingerprintDatabase.savez()
    • FingerprintDatabase.set_prop()
    • FingerprintDatabase.update_names_map()
    • FingerprintDatabase.update_props()
  • concat()
• e3fp.fingerprint.fprint module
  • CountFingerprint
    • CountFingerprint.counts
    • CountFingerprint.fold()
    • CountFingerprint.from_counts()
    • CountFingerprint.from_fingerprint()
    • CountFingerprint.from_indices()
    • CountFingerprint.get_count()
    • CountFingerprint.mean()
    • CountFingerprint.reset()
    • CountFingerprint.std()
    • CountFingerprint.vector_dtype
  • Fingerprint
    • Fingerprint.bit_count
    • Fingerprint.bits
    • Fingerprint.clear()
    • Fingerprint.counts
    • Fingerprint.density
    • Fingerprint.fold()
    • Fingerprint.from_bitstring()
    • Fingerprint.from_fingerprint()
    • Fingerprint.from_indices()
    • Fingerprint.from_rdkit()
    • Fingerprint.from_vector()
    • Fingerprint.get_count()
    • Fingerprint.get_folding_index_map()
    • Fingerprint.get_prop()
    • Fingerprint.get_unfolding_index_map()
    • Fingerprint.index_id_map
    • Fingerprint.indices
    • Fingerprint.level
    • Fingerprint.mean()
    • Fingerprint.mol
    • Fingerprint.name
    • Fingerprint.props
    • Fingerprint.reset()
    • Fingerprint.set_prop()
    • Fingerprint.std()
    • Fingerprint.to_bitstring()
    • Fingerprint.to_bitvector()
    • Fingerprint.to_rdkit()
    • Fingerprint.to_vector()
    • Fingerprint.unfold()
    • Fingerprint.update_props()
    • Fingerprint.vector_dtype
  • FloatFingerprint
    • FloatFingerprint.counts
    • FloatFingerprint.vector_dtype
  • add()
  • coerce_to_valid_dtype()
  • diff_counts_dict()
  • dtype_from_fptype()
  • fptype_from_dtype()
  • load()
  • loadz()
  • mean()
  • save()
  • savez()
  • sum_counts_dict()
• e3fp.fingerprint.fprinter module
  • Fingerprinter
    • Fingerprinter.current_level
    • Fingerprinter.get_fingerprint_at_level()
    • Fingerprinter.get_shells_at_level()
    • Fingerprinter.initialize_conformer()
    • Fingerprinter.initialize_identifiers()
    • Fingerprinter.initialize_mol()
    • Fingerprinter.next()
    • Fingerprinter.reset()
    • Fingerprinter.reset_conf()
    • Fingerprinter.reset_mol()
    • Fingerprinter.run()
    • Fingerprinter.substructs_to_pdb()
  • ShellsGenerator
    • ShellsGenerator.back()
    • ShellsGenerator.get_match_atoms()
    • ShellsGenerator.get_shells_at_level()
    • ShellsGenerator.next()
  • atom_tuples_from_shell()
  • bound_atoms_from_mol()
  • coords_from_atoms()
  • get_first_unique_tuple_inds()
  • hash_int64_array()
  • identifier_from_shell()
  • identifiers_from_invariants()
  • invariants_from_atom()
  • pick_y()
  • pick_z()
  • quad_indicators_from_coords()
  • rdkit_invariants_from_atom()
  • signed_to_unsigned_int()
  • stereo_indicators_from_shell()
• e3fp.fingerprint.generate module
  • fprints_dict_from_mol()
  • fprints_dict_from_sdf()
  • main()
  • run()
• e3fp.fingerprint.structs module
  • FormatError
  • Shell
    • Shell.atoms
    • Shell.center_atom
    • Shell.from_substruct()
    • Shell.shells
    • Shell.substruct
  • Substruct
    • Substruct.atoms
    • Substruct.center_atom
    • Substruct.from_shell()
  • shell_to_pdb()
• e3fp.fingerprint.util module
  • E3FPBitsValueError
  • E3FPCountsError
  • E3FPInvalidFingerprintError
  • E3FPMolError
  • E3FPOptionError

Module contents