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 or str) – 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) or None

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

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).