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## create_fingerprint.py
from rdkit import Chem
from rdkit.Chem.AllChem import GetMorganFingerprintAsBitVect
from rdkit.DataStructs.cDataStructs import ConvertToNumpyArray
import numpy as np

atorvastatin_smiles = 'O=C(O)C[C@H](O)C[C@H](O)CCn2c(c(c(c2c1ccc(F)cc1)c3ccccc3)C(=O)Nc4ccccc4)C(C)C'
atorvastatin = Chem.MolFromSmiles(atorvastatin_smiles) # Atorvastatin (aka Lipitor) is one of the world's best-selling drugs.

fingerprint = GetMorganFingerprintAsBitVect(atorvastatin, radius=2, nBits=2048)
	from rdkit import Chem
	from rdkit.Chem.AllChem import GetMorganFingerprintAsBitVect
	from rdkit.DataStructs.cDataStructs import ConvertToNumpyArray
	import numpy as np

	atorvastatin_smiles = 'O=C(O)C[C@H](O)C[C@H](O)CCn2c(c(c(c2c1ccc(F)cc1)c3ccccc3)C(=O)Nc4ccccc4)C(C)C'
	atorvastatin = Chem.MolFromSmiles(atorvastatin_smiles) # Atorvastatin (aka Lipitor) is one of the world's best-selling drugs.

	fingerprint = GetMorganFingerprintAsBitVect(atorvastatin, radius=2, nBits=2048)