Hi all, Say I have a molecule and the molecule has a bunch of bonds. Some of them are rotatable and I would like to use rdkit to rotate them.
Given atoms B and C, connected by a rotatable bond and with 2 flanking atoms A and D, I would like to get/set the dihedral A-B-C-D, such that the A-B part of the molecule remains fixed. How could that be done? A search in rdkit-devel and rdkit-discuss gave nothing. There is an openbabel alternative called Obrotate but I don't know if has an exposed python interface. http://openbabel.org/wiki/Obrotate Thanks, Jan ------------------------------------------------------------------------------ LIMITED TIME SALE - Full Year of Microsoft Training For Just $49.99! 1,500+ hours of tutorials including VisualStudio 2012, Windows 8, SharePoint 2013, SQL 2012, MVC 4, more. BEST VALUE: New Multi-Library Power Pack includes Mobile, Cloud, Java, and UX Design. Lowest price ever! Ends 9/22/13. http://pubads.g.doubleclick.net/gampad/clk?id=64545871&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
