Stefan Kuhn wrote: > On Wednesday 05 September 2007 18:24:20 Rajarshi Guha wrote: >> Hi, are there plans to allow 2D depiction with correct >> steroechemistry? As an example F/C=C\F and F/C=C/F both get >> depicted as trans > This is only true for formats without coordinates like smiles. Making them > stereo aware involves at least 2 major steps: 1. Having a stereo aware > (smiles etc.) reader 2. having a stereo aware structure diagram generator. > I once thought about it, but didn't really try. So the answer is no.
The answer is "Yes" to the question "are there any plans...". It is "no" to the question that wasn't asked, which is "is this already possible" :-) Certainly, we plan to have this properly depicted and double bond stereochemistry is one of the easier parts. As I wrote in http://www.steinbeck-molecular.de/steinblog/index.php/2007/08/14/structure-diagram-generation-sdg-2d-layout-in-the-chemistry-development-kit-part-1/ the cdk sdg part will be re-factored. What we need is a wish-list. I'll set one up. Cheers, Chris -- PD Dr. Christoph Steinbeck Lecturer in Chemoinformatics Univ. Tuebingen, WSI-RA, Sand 1, D-72076 Tuebingen, Germany Phone: (+49/0) 7071-29-78978 Fax: (+49/0) 7071-29-5091 What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. ------------------------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Still grepping through log files to find problems? Stop. Now Search log events and configuration files using AJAX and a browser. Download your FREE copy of Splunk now >> http://get.splunk.com/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
