Hi RD-Kitters, I have a question to all of you using the great MMP implementation from Jameed:
How do you treat stereochemistry? When I run the programs, the output of the fragmentation and the matching does not contain any stereo information any more. Is there a way to keep this during the fragmentation? Do you add the stereo information after the matching and check whether the major parts or scaffolds of the two molecules have the same stereochemistry? Thanks for your ideas, Christian ------------------------------------------------------------------------------ November Webinars for C, C++, Fortran Developers Accelerate application performance with scalable programming models. Explore techniques for threading, error checking, porting, and tuning. Get the most from the latest Intel processors and coprocessors. See abstracts and register http://pubads.g.doubleclick.net/gampad/clk?id=60136231&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
