[Rdkit-discuss] The RDKit now supports reading from and writing to PDB files!
Dear all, I just checked some changes into the RDKit trunk to allow reading from and writing to PDB files. This contribution from Roger Sayle at NextMove software is a really big step towards allowing the RDKit to better support proteins and protein-ligand complexes. There are some brief examples of how to use this functionality in one of the notebooks from the UGM here: http://nbviewer.ipython.org/urls/raw.github.com/rdkit/UGM_2013/master/Notebooks/Whats_new.ipynb and I will be adding some information to the Getting Started documentation as well. There's lots more work to do, which will come in future RDKit releases, but this is a great start. Many, many thanks to Roger for the contribution. -greg -- October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register http://pubads.g.doubleclick.net/gampad/clk?id=60135031iu=/4140/ostg.clktrk___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] RDKit UGM 2013 - a few pictures
Lovely pics Paul. Many thanks, g On 14 October 2013 16:56, Paul Emsley pems...@mrc-lmb.cam.ac.uk wrote: https://www.dropbox.com/sh/a3s55kmxa37yx7e/vLC5uea1xP Paul. -- October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register http://pubads.g.doubleclick.net/gampad/clk?id=60134071iu=/4140/ostg.clktrk ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss -- October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register http://pubads.g.doubleclick.net/gampad/clk?id=60135031iu=/4140/ostg.clktrk___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
