On 03/09/13 20:21, Jan Domanski wrote: > Hi, > > I'm trying to trivially modify the coordinates of the 0th atom of the > 0th conformer in a (3D) ROMol called m. To do that I need to get the > conformer: > > RDKit::ROMol m = ...; > RDKit::Conformer conf = m.getConformer(-1); >
guessing somewhat, that should be: RDKit::Conformer &conf = m.getConformer(-1); P. ------------------------------------------------------------------------------ Learn the latest--Visual Studio 2012, SharePoint 2013, SQL 2012, more! Discover the easy way to master current and previous Microsoft technologies and advance your career. Get an incredible 1,500+ hours of step-by-step tutorial videos with LearnDevNow. Subscribe today and save! http://pubads.g.doubleclick.net/gampad/clk?id=58040911&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
