ADL: MGLTools release 1.5.1

mgltools at mgltools at
Fri Mar 28 14:57:54 PDT 2008


We are pleased to announce the beta release of MGLTools 1.5.1 (including:

Installers for binary distributions are available for LINUX, Mac OS X and
Windows at:

The binary distributions contain:
- a precompiled Python interpreter version 2.5;
  (Note: under windows the installer downloads and runs the Python 2.5
   installer if it has not been installed previously)
- PMV, ADT, VISION and all dependent Python packages.

 - This distribution has an update mechanism for updating an installation
   with updates suitable for particular version.
   It also reports if a new release is available.

The license agreements are provided on the download site at
and can also be found in the LICENSE file of the distribution.

This is mainly a bugfix release. Some of the new features and bug fixes


    Previously, the DlgParser distinguished between autodock3 and autodock4
    results by comparing the version of the docking to "4.0".
    This broke for autodock versions 4.01 and beyond.
    To fix this major bug,
       -replaced 'self.version==4.0' with 'self.version>=4.0' and
        with 'self.version<4.0' to handle autodock versions 4.01 and beyond

    Minor bug fix involved:
       -fixed problem in getTime method which arose when dlg file did not
have a
        blank line between the Successful Completion line and the line
       (This arose in dlgs from user-modified versions of autodock) Now,
it is hoped,
        presence or absence of white space is properly ignored.

    A new feature was added which is
       -added parsing of quaternion0 information

    To fix bug described above
     -changed line 103 to read self.version>=4.0 in order to handle autodock
      versions 4.01, 4.1....

  - Two AutoDock parameter files are now available in AutoDockTools module:
    AD4_parameters.dat parameter file with AD4.0 weights
    AD4.1_bound.dat parameter file with AD4.1 weights

    Now 'vdw','elec_stat',and 'total' per-atom colorings are always
    Previously they were added after changing conformation to a
conformation with
    these attributes. This was unnecessarily clumsy.

    ConformationHandler has a new 'validate' method. This method compares
    the bondlengths and bondangles in docked results [Conformations] with
    of the input ligand and returns 2 lists: 'good' conformations whose bond
    lengths are 0.003A + whose angles are within 15deg of those of the input
    and 'bad' conformations who fail these checks.
    In the python shell in ADT, after a docking has been read into the
    typing this at the python prompt:
         >>> good, bad =
    For a detailed list of failing bonds+/angles for the first bad
    you could then type this:
         >>> g,b =[b[0]], verbose=True)
    The two cutoff criteria can be customized, also
         >>> g,b =[b[0]], cutoff=0.01, angle_cutoff=5)

    - removed traces of previous input for autodock4 which was one file
      ligand AND flexible residues; removed use of Numeric which was
      improved support for flexres; added support for pop_seed
    -added support for options to set ga_crossover_mode,
      include_1_4_interactions, and unbound; also added better support for
      flexres atom types in ligand_types

    Improved support for creating covalent autogrid4 maps:
      -updated lines 354-357 to use correct indices into values list for
       info read in from gpf
      -added support, lines 722+723, for writing covalent map keyword for
       gpf files

    Fixed the bug which caused receptor preparation of files with lone
pairs to
      -moved section of code which merged lonepairs before section which
adds charges
       to avoid trying to find a babel_element for the lonepair atoms.
       PyBabel/ has no entry for 'Lp' hence an exception
would be
       raised previously.  Now the lone pairs are removed before adding

    Fixed the bug which occurred when the warning about too many torsions
    was written in a ligand pdbqt file:
      -added REMARK record before WARNING about MAX_TORS EXCEEDED

    -updated for the latest version of ZSI-2.1_a1
    -removed '/axis-1.2.1/services/' from web services. User now need to type
     the full address of the service

    -Extensive work on ADanalyze_showDockingsAsSpheres:
     Now the spheres can be colored by the corresponding docked energy by
     on a new "Color by Prop" button in the "Show Docked Conformations as
     widget.  As a result, the spheres are colored by the docked energy
range AND
     they become pickable.  Picking on one of the spheres changes the
ligand to
     the corresponding conformation. A colormap legend is also displayed
     gives the energy of the conformation and its run number.
     Also changed this command so that now each sphere is centered on the
     of the coordinates of the true ligand atoms only,excluding the
flexres atoms'
   -Fixed bug in Analyze->Conformations->Load which occurred when the docked
    energy of a conformation>0. Now the dockedStr (lines ~2863 on)is built
    with try/excepts because, for example, the Ki value is None when the
   -Enclosed browseCommands('WebServices', package='AutoDockTools') in
   -ADanalyze_displayInteractions: added support for the user to customize
    background color; changed display of atoms in close residues in the
receptor from
    lines to licorice

    -Change to new strategy for setting flexres types and ligand types:
     these made changes to self.vf.dpo[ligand_types]; now each is
remembered as a
     property of the viewer-> self.vf.DPF_LIGAND_TYPES and
     and the dpo is updated only when the dpf is actually written. ALSO a
     cleanup involving removal of commented-out old code
    -Added check if not hasattr(self.vf.dpo,'ligand'):
            msgStr="Choose/Open Ligand first."

    -Improved support for covalent maps-both AD3 and AD4 versions
    -added ADgpf_setUpCovalentMap4 and ADgpf_editParameterFile commands
    -Repaired spelling of Parameters, lines 1898+2280;initialize covalent
     to 5, line 1910; fixed bug line 2371:previously Z atom line did not
end in a
     new line character
    -Repaired warningMsg format line 2433
    -Changed line 2318 to check for presence of Z atom type before adding
it to
     ligand types
    -Restored order of loading commands so that SetUpCovalentMap4 appears
in right
    -Added support for hetatm records in files to be used for covalent
     lines 2090+2091
    -Changed Edit Parameter File to Edit Parameter Library;changed line
2318 to
     check for presence of Z atom type before adding it to ligand types
    -Added missing menuText entries for SetUpCovalentMap4 and
    -Added lines 2086 and 2087 which build the correct srchStr in the case
of a
     HETATM record

   -Changed programs from autogrid3 and autodock3 to autogrid4 and autodock4
   -Removed "ulimit -s unlimited"

   -Updated automatic formatting to result in AutoDock4 ligand instead of
    AutoDock3 ligand

    Included in this release is a new code called AutoLigand which can be
used to find
    unknown ligand sites and show best affinity maps for a given volume at
a binding site.
    To run AutoLigand, load the command from the AutoDockTools directory
in the File pull-down
    menu.  Then, start AutoLigand from the Run pull-down menu.
    For more information on the code and its use, please see:


  - Utilities24/
    -Added code to reset compute_unbound_extended to the value it had before
     the read of a dpf3 file

  - Utilities24/
    -Changed lines 48-49 to provide better support for setting write_all;
     first attempt at supporting writing local_search only dpfs
    -Removed obsolete set_flexres method; added line 256 setting flexres and
     flexres_flag in dm.dpo
    -Added support for specifying a flexres_filename using a -x flag which
     results in reading the file to build a molecule in order to get the atom
     types in the flexres molecule to add them to the ligand_types. This was
     necessary because some ligands do not have all the atom types present in
     the side chains of residues

  - Utilities24/
    -Fixed bug line 104 which was adding the first type twice!
    -Added support for specifying a flexres filename: this is necessary in
     to create the correct set of autogrid maps for a docking involving
     residues because some ligands may not have all the atom types present in
     these sidechains

  - Utilities24/
    -Added conversion of ascale to float line 78


    -Replaced File -> Read -> PDB from with Molecule From Web
    -Added URL field to this command which, if not empty, is used instead of
     PDB ID to retrieve molecule.

    -APBS Web Services switched to Opal based Web Services
    -pdb2pqr is now launched as a separate process to fix xml bug on linux
with no
    -Moved temprorary pqr files from /tmp to $HOME/.mgltools
    -Upgraded to the latest version 2.1_a1 and droped _xmlplus
    -Added return on SaveResults if not os.path.exists(potential)
    -Load "Map Potential to Surface" menu only when mslib is present.
    -Added moleculeListSelect to APBSRun

    -Fixed bug #912: bind geom to molecule failed

    -Replaced AutoDockTools.histogram with numpy.histogram to impove
    -Changed mglutil.math.stats with grid.stat (on order of magnitute
speed up)
    -VolumeRenderer.initRenderer is done with try/except

  _ _pmvrc
    -Load mslib dependent commands only when mslib is present

   - fonts are now automatically saved in vision

   - introduced "Run function"  node

   - added path to the Vision tutorial in Help menu
   - added "Install Vision in a different interpreter" Help menu entry

  - Added --runAndExit "vision" script  option to run the networks and exit

   - added WebServices to the browsed libraries

     Added an early version of Occlusion rendering based on the idea of
     rendering from points on the surface of the object and computing the
     occlusion as the sum of the z buffer. This is done using OpenGL. For
     indexed polygons we place the camera at each vertex and render the
     scene. For Sphere, we render from each sphere center along 4 directions.
     It works for multiple geometries and also allows to specify occluders
     which only occlude but no calculation is done for them.

The following mailing lists are available:

-AutoDock: a community of AutoDock, AutoGrid and AutoDockTools (ADT) users
with lots of experience to share

-PMV for questions regarding the use of PMV;

-Vision for questions regarding the use of VISION;

-MGLTools support for questions regarding installing the MGLTools.

Please visit our Frequently Asked Questions page if you have any problems
installing or running our tools:

For other inquiries, send an email to mgltools (mgltools at

More information can be found on our web site at

Thank you for using our tools.

The MGLTools development team

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