Good day,
I wonder if somebody could please help me with the construction of a SMARTS
query.
I am trying to search for compounds that have a five-membered ring attached to
the para- position of an unsubstituted pyridine ring.
I have tried the following SMARTS expression:
[c1ccncc1]-!:aaaa-!:[r5]
However when I ran this SMARTS pattern it doesn't appear to be bringing back
the expected structures.
I was also not sure how to specify explicit hydrogen atoms on the pyridine ring
in the SMARTS expression.
I wonder if you could please help me with this query? What is the best way to
construct the necessary SMARTS?
Best regards,
David
______________________________________________________________________________
David Gravestock, Ph.D.
Chemical Indexing Unit, Syngenta, Jealott's Hill International Research Centre,
Bracknell, Berkshire, RG42 6EY, United Kingdom
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http://www.syngenta.com<http://www.syngenta.com/>
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