MakeRotLib documentation for Pyrosetta

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    • July 6, 2013 at 11:15 pm #1638
      Anonymous

        Hey everyone, I am trying to incorporate l-ncaa 5-hydroxytryptophan into a protein and I am currently stuck on making the rotamer library for it. I have made a make rot lib options file (attached). I am wondering what the next step is. There is a tutorial for the Make_Rot_Lib protocol in c++ but I was wondering what the pyrosetta protocol equivalent was. Thanks!

      • July 8, 2013 at 12:50 am #9005
        Anonymous

          Hi,

          It looks like most of the code for making the rotamer library is in the RotData class and the MakeRotLib collection of functions.

          src/protocols/make_rot_lib/RotData.hh
          src/protocols/make_rot_lib/MakeRotLib.hh

          I am, however, having trouble importing them into PyRosetta.

          If you download Rosetta C++, and take a look at the file, rosetta_source/src/apps/public/make_rot_lib.cc you could theoretically reproduce most of this in Python if you could get the imports to work.
          For simplicity, though, I would just use compile Rosetta C++ and use the full compiled executable, make_rot_lib.

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