try this man! awk 'NR==FNR {s = s $0 ORS; next} $0 == "ENDMDL" {$0 = s $0} 1' ./receptor.pdb ./docking.pdb >> together.pdb
пт, 7 янв. 2022 г. в 18:10, Saurabh Gayali <saurabh.gay...@gmail.com>: > I guess we need to split the docking poses first and then merge them > together. > Hope I come up with a python script or anyone else does. > > On Fri, 7 Jan, 2022, 18:47 Enrico Martinez, <jmsstarli...@gmail.com> > wrote: > >> In the case of >> cmd.save("together.pdb", "all", "0", "pdb") >> it saves everything in one pdb when the protein is present only in the >> first model, while I need to obtain its representation in all models >> Cheers >> E. >> >> пт, 7 янв. 2022 г. в 13:14, Saurabh Gayali <saurabh.gay...@gmail.com>: >> >>> Have you tried the save command after opening both files? >>> https://pymol.org/dokuwiki/doku.php?id=command:save >>> Though not sure how the different poses will merge. >>> Also looking for a solution for a similar problem. >>> >>> ------------------------------ >>> >>> *Saurabh Gayali* / Post Doctoral Fellow >>> saurabh.gay...@gmail.com / +91 8800412916 >>> >>> *CSIR-IGIB* >>> <http://example.com/>New Delhi, India >>> >>> >>> [image: Mailtrack] >>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&> >>> Sender >>> notified by >>> Mailtrack >>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality11&> >>> 07/01/22, >>> 05:43:49 pm >>> >>> On Fri, Jan 7, 2022 at 3:43 PM Enrico Martinez <jmsstarli...@gmail.com> >>> wrote: >>> >>>> Dear Autodock Users! >>>> I am dealing with the structural analysis of the protein-ligand >>>> interactions observed in the protein-ligand docking using VINA. >>>> Basically operating with the outputs I have two different pdb files: >>>> 1) for docking receptor (1 protein model) as well as for 2) docking >>>> sollutions (100 solutions). So I use pymol to open the both filles and >>>> visualize them >>>> >>>> pymol sollutions.pdb receptor.pdb >>>> >>>> May you suggest me some pymol command to merge the both in the pymol >>>> to. create multi-model PDB consisted of the both receptor and ligand >>>> poses in order then I could perform some structural analysis of this >>>> combined complex? >>>> Many thanks in advance >>>> Enrico >>>> >>>> >>>> _______________________________________________ >>>> PyMOL-users mailing list >>>> Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net >>>> Unsubscribe: >>>> https://sourceforge.net/projects/pymol/lists/pymol-users/unsubscribe >>>> >>>
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