ChemAxon 990acf0dec
23-08-2010 11:08:58
This question came through email:
"For a specific atom in a ring I want to
define a list
containing O, S, and the NH, CH2 groups.
Up to now, I could build lists containing
only atoms. How
can I mix atoms and the NH and CH2 groups in one list?"
Answer:
You can use R-group query for this purpose, where the substituent list contains O, S, N, and C, plus you either draw the explicit Hs on the N and C atoms (see the attached file), or use the "Total number of attached hydrogens" or the "Substitution count" query options. For more details on how to draw R-group queries and how to use Query Properties, please read these pages:
- https://www.chemaxon.com/marvin/help/sketch/sketch-basic.html#howto-draw.rgroups
- https://www.chemaxon.com/jchem/doc/user/query_features.html#atprop
You can also use SMARTS if you are familiar with it; in this case you don't have to use R-groups, you can replace the atom with the SMARTS, and it gives back the same hits. If you are interested in how to create such a SMARTS, please let me know. For more details on SMARTS notation please read this doc:
https://www.chemaxon.com/marvin/help/formats/smiles-doc.html#SMARTS
Best regards,
Akos