To answer a question from the notebook: the best way I can think of at the
moment to match a 14 ring with SMARTS is:
ring14smarts = '*@1 '+ '@*'*12 + '@*@1'

The "@"s are the most compact way to express the bond queries. If you leave
them out then the query will only match single or aromatic bonds.

Check out the vibrant tech community on one of the world's most
engaging tech sites,!
Rdkit-discuss mailing list

Reply via email to