Alfredo, take a look at this page [1] for the best definition of amines that fits your dataset.
In theory, the SMARTS standard supports multiple patterns definition (see "Two primary or secondary amines" in the page), but unfortunately OpenBabel doesn't support it. I guess the most straightforward way is to count occurrences per molecule (i.e., 2, in your case), unless somebody with more experience knows a more elegant way. Best, S [1] http://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html#N On 05/12/2016 04:10 PM, alfredoq wrote: > Dear all: > > I am trying to select all compounds containing two amine moieties among a > set of monoamine and diamine compounds. I am using the following SMART > pattern: > > [N;*N] > > however this pattern hits borth monoamine and diamine compounds. I can't > figure out by reading the available SMART documentation how to set this > search. I would greatly appreacite if anyone can give me any hint, > > thank you very much in advance, > > best regards > > Alfredo > > > > -- > View this message in context: > http://forums.openbabel.org/SMART-notation-to-select-diamine-molecule-tp4659297.html > Sent from the General discussion mailing list archive at Nabble.com. > > ------------------------------------------------------------------------------ > Mobile security can be enabling, not merely restricting. Employees who > bring their own devices (BYOD) to work are irked by the imposition of MDM > restrictions. Mobile Device Manager Plus allows you to control only the > apps on BYO-devices by containerizing them, leaving personal data untouched! > https://ad.doubleclick.net/ddm/clk/304595813;131938128;j > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > > -- Stefano Forli, PhD Assistant Professor of Integrative Structural and Computational Biology, Molecular Graphics Laboratory Dept. of Integrative Structural and Computational Biology, MB-112A The Scripps Research Institute 10550 North Torrey Pines Road La Jolla, CA 92037-1000, USA. tel: +1 (858)784-2055 fax: +1 (858)784-2860 email: fo...@scripps.edu http://www.scripps.edu/~forli/ ------------------------------------------------------------------------------ Mobile security can be enabling, not merely restricting. Employees who bring their own devices (BYOD) to work are irked by the imposition of MDM restrictions. Mobile Device Manager Plus allows you to control only the apps on BYO-devices by containerizing them, leaving personal data untouched! https://ad.doubleclick.net/ddm/clk/304595813;131938128;j _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
