Rajarshi, I wrote such code for toxTree - you could find it in toxTree.query.FunctionalGroups public static int associateIonic(IAtomContainer a) throws CDKException
If you find it generic enough, I would be glad to contribute it to CDK. Regards, Nina Rajarshi Guha <[EMAIL PROTECTED]> wrote: > Hi, are there any methods that would allow me to recognize a salt (say a > hydrochloride) and then subsequently separate the ion from the actual > compound? > > Currently, I am using ConnectivityChecker to detect the presence of > disconnected components. > > The approach I can see is to determine whether the smaller component is > a ion (Na+, Cl- etc) identify it on that basis. > > If there's no method that currently does this I can code it up since it > seems to be a useful utility method > > ------------------------------------------------------------------- > Rajarshi Guha <[EMAIL PROTECTED]> > GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE > ------------------------------------------------------------------- > I put up my thumb... and it blotted out the planet Earth. > -- Neil Armstrong > > > > ------------------------------------------------------------------------- > Take Surveys. Earn Cash. Influence the Future of IT > Join SourceForge.net's Techsay panel and you'll get the chance to share your > opinions on IT & business topics through brief surveys -- and earn cash > http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV > _______________________________________________ > Cdk-user mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/cdk-user > ------------------------------------------------------------------------- Take Surveys. Earn Cash. Influence the Future of IT Join SourceForge.net's Techsay panel and you'll get the chance to share your opinions on IT & business topics through brief surveys -- and earn cash http://www.techsay.com/default.php?page=join.php&p=sourceforge&CID=DEVDEV _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
