Hi,
Does anybody know how I can use pybel to find rings (sssr) in compounds and
output the indices of the atoms in those rings?
I have already figured out how to do it using rdkit, but I am interested in
accomplishing the same thing with pybel:
>>> m = Chem.MolFromMolFile('temp.mol')
>>> ssr = Chem.GetSymmSSSR(m)
# and then I can print the indices of the atoms in the rings:
>>> list(ssr[0]) # print for the first ring for example
[6, 5 , 2, 1, 3, 0]
>>> len(ssr) # or print the number of rings
3
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