On Sep 16, 2007, at 7:49 AM, peter murray-rust wrote: > We have a real need to generate structures from 1-D connection tables > and there is no tried and trusted Blue Obelisk coordinate generator > (e.g. we use CDK for 2D coordinates and have run it over 200,000 > structures). > > > Ideally we should mount this as web services.
The smi23d program generates 3D coordinates (not the lowest energy conformer) and runs as a webservice - it'll work for molecules that can be optimized with MMFF94 (so certain metal containing compounds etc don't lead to a structure). WSDL is at http://rguha.ath.cx:8080/threed/services/Coord3D?wsdl and Javadoc is at http://cheminfo.informatics.indiana.edu/~rguha/ws/ threed/api/ ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- A sine curve goes off to infinity, or at least the end of the blackboard. -- Prof. Steiner ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2005. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
