`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
