On 16 October 2012 20:37, J Birch <[email protected]> wrote: > We have an algorithm right now that fragments a molecule, and the task is to > convert the fragments into valid SMARTS format (i.e 'ccC(N)C') where that > represents a single fragment. I don't believe the smalls representation is > the same. Am I incorrect in that assumption?
In this case SMILES are probably sufficient - I assume the fragments do not contain generalized atoms and bonds. Regards, Nina > We do use the smiles format of the entire molecule in this, but we use > Daylight to overlay the fragment which needs to be in SMARTS. I am just > trying to avoid using our home-grown solution if one already exists. > > Thanks! > Birch > On Oct 16, 2012, at 1:32 PM, Rajarshi Guha <[email protected]> wrote: > >> What do you mean output format? A format to support the matches? >> >> On Tue, Oct 16, 2012 at 1:27 PM, J Birch <[email protected]> wrote: >>> Is there any known SMART output format for CDK? >>> >>> 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 >>> _______________________________________________ >>> Cdk-user mailing list >>> [email protected] >>> https://lists.sourceforge.net/lists/listinfo/cdk-user >> >> >> >> -- >> Rajarshi Guha | http://blog.rguha.net >> NIH Center for Advancing Translational Science > > > ------------------------------------------------------------------------------ > 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 > _______________________________________________ > Cdk-user mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user ------------------------------------------------------------------------------ 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 _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
