Dear all, I want to find all the atomic positions in a pdb file, not just the symmetry unique ones. I think the flag to do this is --fillUC, but it seems to have problems with my PDB file, because I get the message:
*** Open Babel Warning in Do Cannot fill unit cell without spacegroup information ! My command is: babel --fillUC strict csd_manthr01.pdb new.cif (I actually want a CASTEP cell file, but I know how to get this from cif). The PDB file comes from the Cambridge Structural Database, and the first few lines are: HEADER CSD COMPND MANTHR01 AUTHOR Generated by a CDS Utility CRYST1 8.909 14.625 8.060 90.00 96.53 90.00 P21/c 14 ATOM 1 C MOL 8 3.618 5.399 1.991 1.00 0.00 ... The space group information is presumably the P21/c in the CRYST1 line. Is the file wrong, can babel not handle it correctly, or do I need a different flag? Thanks in advance, Herbert -- Herbert Fruchtl Senior Scientific Computing Officer School of Chemistry, School of Mathematics and Statistics University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532 ------------------------------------------------------------------------------ This SF.net email is sponsored by Windows: Build for Windows Store. http://p.sf.net/sfu/windows-dev2dev _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
