On May 8, 2009, at 6:36 AM, <[email protected]> <[email protected] > wrote:
> Hi, > > We are planning a cheminformatics web application with a database > back-end and we like to use CDK as far as possible. I read that the > SmilesParser ignores chirality and other stereo information, but we > think we need it for descriptor calculation and predictions of > pharmacokinetic properties. > Are there any plans to implement this in near future? Chirality is certainly a much desired item. There have been some posts in the last few weeks by some people doing some work on this. But unfortunately at this point, the chirality support is pretty poor ------------------------------------------------------------------- Rajarshi Guha <[email protected]> GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 ------------------------------------------------------------------- Q: What's polite and works for the phone company? A: A deferential operator. ------------------------------------------------------------------------------ The NEW KODAK i700 Series Scanners deliver under ANY circumstances! Your production scanning environment may not be a perfect world - but thanks to Kodak, there's a perfect scanner to get the job done! With the NEW KODAK i700 Series Scanner you'll get full speed at 300 dpi even with all image processing features enabled. http://p.sf.net/sfu/kodak-com _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
