Hi there,
I would like to split up a molecule into a list of rings (each ring in
the symSSSR), where each ring is stored as a molecular object (or
SMILES) in the list.
I have found a previous post (http://www.mail-archive.com/[email protected]/msg01054.html
) which uses Chem.DeleteSubstructs to delete all non-cyclic atoms to
leave multiple pieces. But I imagine this would leave fused rings as
one fragment, rather than splitting up the molecule into each
individual ring. Is there another way to do this which would give me
each individual ring, or is there a way of splitting fused rings into
individual rings after using Delete.Substructs?
There is also GetRingInfo, but as far as I can see this only gives you
size info and atom/bond content of each ring rather than a molecular
object or SMILES... am I wrong?
Thanks,
Sarah
Sarah Langdon
PhD student
Cancer Research UK Cancer Therapeutics Unit
Institute of Cancer Research
Haddow Laboratories
15 Cotswold Road
Sutton
Surrey SM2 5NG
Tel: 0208 722 4139
Email: [email protected]
The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company
Limited by Guarantee, Registered in England under Company No. 534147 with its
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