Good afternoon,
I would like to filter out small fragments from a list of molecules
using the below strategy:
from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem import SaltRemover
remover=SaltRemover.SaltRemover()
mol=Chem.MolFromSmiles('CCC.CC')
res=remover.StripMol(mol)
print(res.GetNumAtoms())
I am getting 5 atoms as output, so the ´CC´ is not being stripped (the
script workd ok for salts). Is there any way of filtering non salts
small fragments?
thank you very much in advance,
regards,
Alfredo
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