JP, It's just a pure data structure for storing information on a 3D grid and then operating on those grids. The API documentation is here: http://www.rdkit.org/Python_Docs/rdkit.Geometry.rdGeometry.UniformGrid3D_-class.html
It's pretty easy to map whatever integral values you want onto the grid, but there's nothing currently built into the RDKit for this. -greg On Mon, May 23, 2011 at 4:18 PM, JP <[email protected]> wrote: > I just came across the section 3D Grids in the documentation, which is > sadly empty. > > Can someone explain what these grids are? Are they the VINA-like atom > type grids? > I might have use for something like that. > > Many Thanks > JP > > ------------------------------------------------------------------------------ > What Every C/C++ and Fortran developer Should Know! > Read this article and learn how Intel has extended the reach of its > next-generation tools to help Windows* and Linux* C/C++ and Fortran > developers boost performance applications - including clusters. > http://p.sf.net/sfu/intel-dev2devmay > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > ------------------------------------------------------------------------------ What Every C/C++ and Fortran developer Should Know! Read this article and learn how Intel has extended the reach of its next-generation tools to help Windows* and Linux* C/C++ and Fortran developers boost performance applications - including clusters. http://p.sf.net/sfu/intel-dev2devmay _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
