...

cal_features.py

@@ -1,35 +0,0 @@
-import logging
-import numpy as np
-import pandas as pd
-import multiprocessing as mp
-from typing import List
-from tqdm import tqdm
-from rdkit import Chem
-from rdkit.Chem import (
-    Mol,
-    AllChem,
-    MACCSkeys,
-    Descriptors
-)
-
-mp.set_start_method('fork')  # Screw MacOS
-logger = logging.getLogger(__name__)
-logger.setLevel(logging.INFO)
-
-
-def get_morgan(mol: Mol, radius: int = 2, nBits: int = 1024) -> List[int]:
-    return AllChem.GetMorganFingerprintAsBitVect(
-        mol,
-        radius=radius,
-        nBits=nBits,
-        useChirality=False
-    ).ToList()
-
-
-def get_maccs(mol: Mol) -> List[int]:
-    return MACCSkeys.GenMACCSKeys(mol).ToList()
-
-
-def get_rdkit_descriptors(mol: Mol) -> List[float]:
-    desc_dict = Descriptors.CalcMolDescriptors(mol)
-    return list(desc_dict.values())