Hello Joanna, > I have recently started using the CDK in my work and I was hoping that > I could use it to generate an InChI representation from an isomeric > SMILES. I've been able to generate the InChI for the canonical SMILES, > however I've read that the SmilesParser doesn't yet provide full > support for stereoisomers. I would just like to check that this is > indeed the case and there is no work-around for this problem that I'm > not aware of.
My answer is a bit offtopic, but as nobody is answering, I hope it would help. You can try Cano from SciTouch's Indigo toolkit: http://opensource.scitouch.net/indigo/cano It generates stereoisomeric canonical SMILES. It is free and GPL-licensed, and has a Java wrapper. With best regards, Dmitry ------------------------------------------------------------------------------ ThinkGeek and WIRED's GeekDad team up for the Ultimate GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the lucky parental unit. See the prize list and enter to win: http://p.sf.net/sfu/thinkgeek-promo _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
