def fps_to_nparr(x):
""" Convert fps strings (base64) to integers. """
import base64
from rdkit.Chem import DataStructs
x = DataStructs.ExplicitBitVect(base64.b64decode(x))
arr = np.zeros((1, ))
DataStructs.ConvertToNumpyArray(x, arr)
return arr
def getFpArr( fps ):
X = []
for item in fps:
bv = DataStructs.ExplicitBitVect(4096)
DataStructs.ExplicitBitVect.FromBase64(bv, item)
arr = np.zeros( (1,) )
DataStructs.ConvertToNumpyArray( bv, arr )
X.append(arr)
return X
