Osvaldo, To make PyMOL pick fragments from another location just edit the path at the top of pymol/modules/chempy/fragments/__init__.py.
The fab command is in pymol/modules/pymol/editor.py. Cheers, -- Jason On Thu, Oct 10, 2013 at 11:38 PM, Osvaldo Martin <aloctavo...@gmail.com> wrote: > BTW, there is an easy option to make cmd.fab() to pick the fragments from an > alternative location? (just to avoid modifying the original fragments files) > > thanks, > > Osvaldo. > > On Fri, Oct 11, 2013 at 12:32 AM, Osvaldo Martin <aloctavo...@gmail.com> > wrote: >> >> Ok, I will try editing those files. >> >> Cheers, >> >> Osvaldo. >> >> >> >> On Fri, Oct 11, 2013 at 12:12 AM, Jason Vertrees >> <jason.vertr...@schrodinger.com> wrote: >>> >>> Hi Osvaldo, >>> >>> This isn't built in yet. But, if you need to do that, you can edit the >>> Python picked files found here: >>> >>> pymol/data/chempy/fragments >>> >>> Cheers >>> >>> -- Jason >>> >>> On Thu, Oct 10, 2013 at 2:41 PM, Osvaldo Martin <aloctavo...@gmail.com> >>> wrote: >>> > >>> > I am using the comand cmd.fab() to create small peptides. There is an >>> > easy >>> > option to add neutral aminoacids? The default behaviour is to add >>> > charged >>> > amino acids with the charge of the free amino acid in solution at pH = >>> > 7 >>> > i.e. Lys and Arg protonated and Glu, Asp and His unprotonated. >>> > >>> > Thanks in advance. >>> > >>> > >>> > ------------------------------------------------------------------------------ >>> > October Webinars: Code for Performance >>> > Free Intel webinars can help you accelerate application performance. >>> > Explore tips for MPI, OpenMP, advanced profiling, and more. Get the >>> > most >>> > from >>> > the latest Intel processors and coprocessors. See abstracts and >>> > register > >>> > >>> > http://pubads.g.doubleclick.net/gampad/clk?id=60134071&iu=/4140/ostg.clktrk >>> > _______________________________________________ >>> > 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 >>> >>> >>> >>> -- >>> Jason Vertrees, PhD >>> Director of Core Modeling Products >>> Schrödinger, Inc. >>> >>> (e) jason.vertr...@schrodinger.com >>> (o) +1 (603) 374-7120 >> >> > -- Jason Vertrees, PhD Director of Core Modeling Products Schrödinger, Inc. (e) jason.vertr...@schrodinger.com (o) +1 (603) 374-7120 ------------------------------------------------------------------------------ October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register > http://pubads.g.doubleclick.net/gampad/clk?id=60134071&iu=/4140/ostg.clktrk _______________________________________________ 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
