stpy.utils.concat_fingerprints

stpy.utils.concat_fingerprints(smiles, fps=('morgan', 'rdkit'), radius=3, fpSize=2048, dtype='uint8', logger=None)

Generate and concatenate multiple fingerprints for a single molecule.

Parameters:

• smiles (str) – Input SMILES string.

• fps (tuple of str) – Fingerprint types to concatenate.

• radius (int) – Morgan radius (used where applicable).

• fpSize (int) – Bit vector size for fingerprints that support it.

• dtype (str) – Output dtype: ‘bool’, ‘uint8’, ‘int8’.

Returns:

Concatenated fingerprint vector.

Return type:

np.ndarray or None