Mordred#
from mordred import Calculator, descriptors
mordred_calc = Calculator(descriptors, ignore_3D=True) # can't do 3D without sdf or mol file
mordred = mordred_calc.pandas([mol for mol in df['ROMol']])
mordred.shape
# (8221, 1613)
# Remove non numerical features.
mordred = mordred.select_dtypes(include=['float64', 'int64', 'float'])
mordred.shape
# (8221, 1071)