Dear all,
I would like to use SMARTS/SMILES to find specific groups of atoms but I
am not sure about how to analyze and use the results.
Let's s say I want to find all cycles within a structure and then use
the center of mass of each cycle to do a further analysis with each cycle.
I could run the following command:
x = {*}.find("SMARTS","[r]")
But then there is just a list of atoms in 'x' and I don't know which
atom belongs to which cycle.
Q: Is there a way to preserve the grouping defined by the SMARTS string
within a search result?
Q: Or do I have to loop through all atoms in the result list and search
again somehow for each atom to find the other atoms belonging to it's group?
Regards,
Rolf
--
Rolf Huehne
Postdoc
Leibniz Institute for Age Research - Fritz Lipmann Institute (FLI)
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07745 Jena, Germany
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