On May 10, 2011, at 2:37 AM, Adrian Schreyer wrote: > Open Babel can read PDB files but the last time I checked it was not possible > to get all the structure factors from atoms.
If someone can explain to me what you actually want, that can get fixed. (I'm more a materials scientist than a biochemist.) That's more of a subject for the Open Babel tracker` or mailing list. And I completely understand Greg's view on processing PDB. It's one thing if you're talking about "authentic" PDB files, but the file format has been abused horribly and the OB version is a (necessary) mess. Any time we try to clean it up, people report a dozen bugs on their not-quite-standard files. Cheers, -Geoff ------------------------------------------------------------------------------ Achieve unprecedented app performance and reliability What every C/C++ and Fortran developer should know. Learn how Intel has extended the reach of its next-generation tools to help boost performance applications - inlcuding clusters. http://p.sf.net/sfu/intel-dev2devmay _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
