pdbset does this nicely: pdbset xyzin mono.pdb xyzout dimer.pdb <<eof symgen x, y, z symgen 1-x, 1-y, z !select chain A B C D E F G H I K chain symm 2 A N chain symm 2 B O chain symm 2 C P chain symm 2 D Q chain symm 2 E R chain symm 2 F S chain symm 2 G T chain symm 2 H U chain symm 2 J W chain symm 2 K X chain symm 2 L Y chain symm 2 X K eof
Felix Frolow wrote:
MOLEMAN from the Uppsala Software Factory by Gerard Kleywegt of course It is easy as to say " Do it!" FF Dr Felix Frolow Professor of Structural Biology and Biotechnology Department of Molecular Microbiology and Biotechnology Tel Aviv University 69978, Israel Acta Crystallographica F, co-editor e-mail: [email protected] Tel: ++972-3640-8723 Fax: ++972-3640-9407 Cellular: 0547 459 608 On Apr 8, 2011, at 14:17 , krishan wrote:Dear CCP4BB members, We are using a script written in python to generate symmetry mates for a given pdb file using PYMOL. After generating symmetry mates we want to combine all the symmetry molecules in a single PDB file with all the chains having unique chain IDs. Since all the symmetry mates have same chain ID's I was wondering if some one knows a script that can give unique chain ID for each symmetry mate. We are interested in script because that dataset that we are handling is large. I thank you all in advance for your help. Best, Krishan
