If you build up the molecule from within OpenBabel, chances are that that molecule will be possible to describe as a SMILES string which is valid SMARTS.
Kind regards, Fredrik 16 okt 2012 kl. 20:35 skrev J Birch <birchsp...@gmail.com>: > `If I am reading the code correctly, it looks like support for parsing SMARTS > strings is there, but I did not see support for building up molecules and > atoms then producing SMARTS output. Correct? > > Thanks! > Birch > On Oct 16, 2012, at 1:47 PM, Tim Vandermeersch <tim.vandermeer...@gmail.com> > wrote: > >> Hi, >> >> On Tue, Oct 16, 2012 at 7:05 PM, J Birch <birchsp...@gmail.com> wrote: >>> Is there any know SMART output format for Open Babel? If not Open Babel, >>> and other chemistry development kit? >> >> OpenBabel does not currently support this. The main reason for this is >> that OB currently does not manipulate read SMARTS expressions. I'm >> working on a project that will write SMARTS patterns since it also >> optimizes SMARTS patterns etc. but this is still in development (see >> http://moldb.net/smiley.php). >> >> I don't know of any other toolkits supporting this. >> >> Tim >> >>> Thanks! >>> Birch >>> ------------------------------------------------------------------------------ >>> Don't let slow site performance ruin your business. Deploy New Relic APM >>> Deploy New Relic app performance management and know exactly >>> what is happening inside your Ruby, Python, PHP, Java, and .NET app >>> Try New Relic at no cost today and get our sweet Data Nerd shirt too! >>> http://p.sf.net/sfu/newrelic-dev2dev >>> _______________________________________________ >>> OpenBabel-discuss mailing list >>> OpenBabel-discuss@lists.sourceforge.net >>> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > > > ------------------------------------------------------------------------------ > Don't let slow site performance ruin your business. Deploy New Relic APM > Deploy New Relic app performance management and know exactly > what is happening inside your Ruby, Python, PHP, Java, and .NET app > Try New Relic at no cost today and get our sweet Data Nerd shirt too! > http://p.sf.net/sfu/newrelic-dev2dev > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Everyone hates slow websites. So do we. Make your web apps faster with AppDynamics Download AppDynamics Lite for free today: http://p.sf.net/sfu/appdyn_sfd2d_oct _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
