On May 9, 2011, at 11:29 AM, Greg Landrum wrote: > Hi Paul > > On Mon, May 9, 2011 at 1:13 PM, <[email protected]> wrote: >> >> Dear folks, >> >> is there a way to add occupancy & B-factors (e.g. 1.00 50.0) to a PDB file? >> > > At the moment the RDKit has no way of processing PDB files. > > -greg
If you need to work with PDB files, you might look at biopython, which has support for that format available. I don't know specifically about occupancy and B-factors, but it would be someplace to start. Andy ------------------------------------------------------------------------------ WhatsUp Gold - Download Free Network Management Software The most intuitive, comprehensive, and cost-effective network management toolset available today. Delivers lowest initial acquisition cost and overall TCO of any competing solution. http://p.sf.net/sfu/whatsupgold-sd _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
