Re: [Rdkit-discuss] suggestion and question

Hi Markus, I do not use RDKit for handling protein structures (I do not think this is supported); instead, I use Bio.PDB to parse PDB files. This is one of the best PDB parsers (in my opinion), and better then the open babel or OEChem implementations. Unfortunately, there is no software I am

Re: [Rdkit-discuss] Building on Linux

Hi Noel, On Fri, May 23, 2008 at 2:50 PM, Noel O'Boyle baoille...@gmail.com wrote: If I run bjam in /Code/GraphMol/Wrap, I get: ...found 4999 targets... ...updating 9 targets... gcc.link.dll ../bin/gcc-4.1.2/release/threading-multi/libGraphMol.so /usr/bin/ld: cannot find -lblas collect2:

Re: [Rdkit-discuss] suggestion and question

On Fri, May 23, 2008 at 4:22 PM, Geoffrey Hutchison ge...@geoffhutchison.net wrote: On May 23, 2008, at 9:52 AM, Greg Landrum wrote: As an aside: SDF is a very inefficient storage mechanism for multi-conf SD files: there's a lot of duplicated information. The RDKit supports a format called