Thanks for reading this. I am doing docking studies with Vina, getting a single .pbqt file with all the ligand poses. The magnificent toGroup script: http://www.pymolwiki.org/index.php/ToGroup allows me to easily create a single entry for each pose inside pymol, making the saving of an individual .pdb file from each pose much more convenient.
Which command(s) must I include in the script so that it automatically saves individual .pdb files from each extracted pose? On the other hand, I later create a single .sdf file containing all the individually extracted pdb's from a terminal with the command: babel -ipdb prefix*.pdb -osdf database.sdf Could this also be automated from the script, so that you run the script toGroup on a loaded .pdbqt in PyMOL with multiple poses and end up with a single .sdf? Thanks in advance, Ramiro Téllez Sanz Dept. Physical Chemistry University of Almeria Spain ------------------------------------------------------------------------------ Increase Visibility of Your 3D Game App & Earn a Chance To Win $500! Tap into the largest installed PC base & get more eyes on your game by optimizing for Intel(R) Graphics Technology. Get started today with the Intel(R) Software Partner Program. Five $500 cash prizes are up for grabs. http://p.sf.net/sfu/intelisp-dev2dev _______________________________________________ PyMOL-users mailing list (PyMOL-users@lists.sourceforge.net) Info Page: https://lists.sourceforge.net/lists/listinfo/pymol-users Archives: http://www.mail-archive.com/pymol-users@lists.sourceforge.net
