On Sep 16, 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). > > Here are the possibilities:
We also face this problem routinely while doing QSAR/QSPR modelling. Usually we do it by workflows looking like the following: - generate crude 3D geometry with MOLGEO (from Codessa Pro software package) - perform conformational space analysis with macromodel - geometry optimisation with MOPAC Some steps there can be computationally quite demanding when large data sets are dealt with. We have currently a Chemomentum project running to have this kind of workflows running on a computational grids. We are pretty much interested to have this kind of workflows performed with open source software, to have this kind of workflows accessible for everyone. Best wishes, Sulev -- Dr. Sulev Sild e-mail: [EMAIL PROTECTED] Intitute of Chemistry, University of Tartu phone: (+372) 7375-254 Jakobi 2, Tartu, Estonia, 51014 fax: (+372) 7375-264 ------------------------------------------------------------------------- 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
