schrodinger.utils.multifpfile module¶
SQLite3 DB to hold several kinds of fingerprints associated with the same structures.
-
schrodinger.utils.multifpfile.
make_fp_generator
(fp_type)¶ Repeats code from
createFpGenerators()
(see phase_database.cpp).Parameters: fp_type ( phase.PhpFpType
orstr
) – Fingerprint type.Returns: Fingerprint generator. Return type: canvas.ChmFPOut32
-
schrodinger.utils.multifpfile.
bitset_to_list
(bitset)¶ Parameters: bitset (like schrodinger.infra.canvas.ChmSparseBitset32
) – Canvas bitset.
-
schrodinger.utils.multifpfile.
get_fingerprint_types
(filename)¶ Determines whether
filename
is a valid multi-fp file, and if it is, returns stored fingerprint types.Parameters: filename ( str
) – File name.Returns: List of available fingerprint types or None
.Return type: list(str)
orNone
-
class
schrodinger.utils.multifpfile.
MultiFPFileWriter
(filename, fpnames)¶ Bases:
object
-
__init__
(filename, fpnames)¶ Parameters: fpnames ( list(str)
) – Fingerprint type names.
-
close
()¶
-
append
(chmol, molid=None)¶ Computes and stores fingerprints for Canvas molecule.
Parameters: - chmol (
schrodinger.canvas.ChmMol
) – Canvas molecule. - molid (
int
) – Molecule ID to use (must be unique). If not provided, next available value will be used.
Returns: Molecule ID for the just added set of fingerprints.
Return type: int
- chmol (
-
-
class
schrodinger.utils.multifpfile.
MultiFPFile
(filename)¶ Bases:
object
Multi-fingerprint file (read-only, random access).
-
__init__
(filename)¶ Parameters: filename ( str
) – File name.
-
close
()¶
-
get_typenames
()¶
-
get_mol_ids
()¶ Returns: List of molecule IDs. Return type: list(int)
-
get_fingerprints
(mol_id)¶ Returns: List of lists of the “on” bits for all types of fingerprints stored in the associated DB (ordered as the names returned by get_typenames()
).Return type: list(list(int))
-
iter_fingerprints
(typenames=None, molids=None)¶ Generator to iterate over the fingerprints of the desired types.
Parameters: - typenames (list(str)) – List of desired fingerprint types.
- molids (containment checkable for int) – IDs of desired entries (or
None
for all).
-