e3fp.fingerprint package¶
Subpackages¶
Submodules¶
- e3fp.fingerprint.array_ops module
- 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
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
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
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
- e3fp.fingerprint.structs module
- e3fp.fingerprint.util module