Usage

Installation

To use scikit-fingerprints, first install it using pip:

(.venv) $ pip install scikit-fingerprints

Then you can import the package and use it in your code:

from skfp.fingerprints import AtomPairFingerprint

smiles_list = ['O=S(=O)(O)CCS(=O)(=O)O', 'O=C(O)c1ccccc1O']

atom_pair_fingerprint = AtomPairFingerprint()
X_skfp = atom_pair_fingerprint.transform(smiles_list)

print(X_skfp)