from rdkit import Chem, DataStructs
from rdkit.Chem import AllChem
def is_smiles(text):
try:
m = Chem.MolFromSmiles(text, sanitize=True)
if m is None:
return False
return True
except:
return False
def is_multiple_smiles(text):
if is_smiles(text):
return "." in text
return False
def split_smiles(text):
return text.split(".")
def largest_mol(smiles):
ss = smiles.split(".")
ss.sort(key=lambda a: len(a))
while not is_smiles(ss[-1]):
rm = ss[-1]
ss.remove(rm)
return ss[-1]
def tanimoto(s1, s2):
"""Calculate the Tanimoto similarity of two SMILES strings."""
try:
mol1 = Chem.MolFromSmiles(s1)
mol2 = Chem.MolFromSmiles(s2)
fp1 = AllChem.GetMorganFingerprintAsBitVect(mol1, 2, nBits=2048)
fp2 = AllChem.GetMorganFingerprintAsBitVect(mol2, 2, nBits=2048)
return DataStructs.TanimotoSimilarity(fp1, fp2)
except (TypeError, ValueError, AttributeError):
return "Error: Not a valid SMILES string"
