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If you want to gain the people's ovation and fame forever, document your stuff here! List the files you've added and way briefly what kind of stuff is in them and their status (mostly, if they're for public consumption or not). I'll start: PackingMeasureUtils.py contains stuff for viewing "*_packing.pdb" files. Should mostly work, so use these without fear (be careful what you use as radii though...). loadPackingPDB <file> , [<name for object>] loads a foo_packing.pdb file and colors it all pretty-like creates two selections along with the loaded object called NAMEcavities and NAMEprotein which are the heteratoms representing holes and everything else, respectively. Names can get pretty long, by pymol lets you do good stuff like "select NA*cav*", which will match a selection called NAMEISREALLYLONGcavities. expandRadii byamount, selection contractRadii byamount, selection These do just what they say. A rebuild is triggered, so they're not instantaneous useOccRadii selection useTempRadii selection will take VDW radii from PDB occ/bfac cols and use them as radii useTempColors selection useOccColors selection Colors by occ/bfac from pdb useRosettaRadii changes standard radii to match rosetta PDBBrowser.py contains some quick and dirty functions for browsing a bunch of PDBs Experimental! My not work right for you. loadFromGlob pattern, name=None, native=None, delete=True, pickrandom=F This takes a shell style pattern like ~/mypdbs/foobar_*_packing.pdb and loads one of the files. If the file ends with _packing.pdb[.gz] it uses loadPackingPdb. If pattern is just a directory, it'll browse the .pdb/.pdb.gz files in that dir pickrand = True, it'll pick a random one. name = optional name for loaded objcet native arg provides a native for reference, although I don't think does anything as yet. loadPrev / loadNext go back and fourth in the structures you've browsed. this will actually load and delete them, so they don't have to stay in pymol. uses the globals LOADLIST and POINTER. browseReset resets browsing history (LOADLIST and POINTER) rosetta_tools.py This is a PyMOL plugin which can be used to highlight certain features on proteins. Currently there are two functions implemented: Hydrogen bond visualization This function displays hydrogen bonds to help with evaluating de novo designed structures and designed interfaces. The bonds are created as CGO objects (native to PyMOL) and are colored in gradient from yellow (for good, low-energy hydrogen bonds) to white (weak H-bonds). Surface hydrophobic patch visualization This function of the plugin identifies hydrophobic patches on the surface of all visible objects and colors them. The plugin requires the following things: - python, version >= 2.4 Note: If you have old versions of python on your machine, make sure PyMOL uses version 2.4 or greater. The plugin will NOT work for python v2.3. It may be necessary to reinstall PyMOL or completely remove older version of python to get this to work. - The X11 version of PyMOL MAC users: Only the X11 version of PyMOL is capable of running plugins. You will need to obtain the PyMOLX11Hybrid version of PyMOL from the PyMOL Web site if you are running MacPyMOL. Hydrogen bond visualization only: - A compiled copy of Rosetta and the Rosetta database somewhere on your machine. Hydrophobic patch visualization only: - A compiled copy of the QUILT patch identification algorithm (available for download from ftp://ftp.ebi.ac.uk/pub/contrib/lijnzaad/) To install the plugin, follow these instructions: 1) Locate the PyMOL plugins folder and create a symbolic link to the file 'rosetta_tools.py' in this folder. The commands for this will look something like below: cd /path/to/pymol/modules/pmg_tk/startup ln -s /path/to/rosetta_tools.py rosetta_tools.py For hydrogen bond visualization: 2a) Locate the src/pilot_apps.src.settings.all file in your Rosetta directory and add in compilation of the executable 'report_hbonds_for_plugin' by adding the following lines: "pilot/ronj" : [ "report_hbonds_for_plugin", ], Then compile it: scons mode=release bin/report_hbonds_for_plugin.{linux|macos}gccrelease 3) In your HOME directory (check your environment by typing 'env'), create a file named ".rosettatoolsplugin" and put the following two lines in it: rosetta_executable /path/to/mini/bin/report_hbonds_for_plugin.linuxgccrelease rosetta_database /path/to/minirosetta_database/ This file is necessary so that the PyMOL plugin knows how to find Rosetta and the database. 4) Run PyMOL 5) With a structure loaded, click on "Plugins -> Rosetta Tools -> display hydrogen bonds". Note: PyMOL must be started from the same directory as the loaded PDB file so that the plugin can find it. Hydrogen bonds across chains only can be drawn using the menu item "Plugins -> Rosetta Tools -> display hydrogen bonds, interface only" The bonds are colored by a gradient: Yellow ====> good score White ====> bad score Energies are displayed for bonds across chains. For hydrophobic patch visualization: 2a) Compile QUILT according to the instruction provided in the README. 3) In your HOME directory, create or append to a file named ".rosettatoolsplugin" the following line in it: quilt_executable /path/to/quilt/src/quilt 4) Copy the files 'ATOMS' and 'RESIDUES' distributed with the quilt src to your HOME directory. cp /path/to/quilt/ATOMS ~/.atoms cp /path/to/quilt/RESIDUES ~/.residues 5) Run PyMOL 6) With a structure loaded, click on "Plugins -> Rosetta Tools -> display hydrophobic patches". The plugin will change the protein to spherical represenation and will color the three largest hydrophobic patches dark green (largest), palegreen, and gray (3rd largest).
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