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Python classes to read and manipulate molecules

This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds.

It provides a series of functions to calculate properties of protein structures and allows performing local modifications.

Package version:1.5.6~rc3~cvs.20120206-1


autodocktools and other modules of MGLtools for Debian

This package aims at providing the complete infrastructure for ligand
screening with Debian Linux.  It is part of the MGL (Molecular Graphics
Labs at Scripps) Python tools set for the computational and visual
interaction of protein structures and their ligands.

The Debian community shall


Please see doc/userguide.html for the documentation index and COPYING for license information.

Please see doc/programmerguide.html for information on working with the PDB2PQR code.


This directory contains a basic example of how to use PDB2PQR.

This directory contains the following files:

    1a1p.pdb - The first model of 1A1P from the PDB.
    example.dat - A user-defined forcefield for the missing Amino group.
    README -  This file

1.  Make sure you configure PDB2PQR/compile PropKa before continuing.  This 
    can generally be done by 

    ./configure; make



These are ligands in MOL2 format for various PDB files.  The file naming scheme
is LIG_<PDB ID>.mol2


Please see the programmer's guide (doc/programmerguide.html) for a discussion on how to add your own


server.html -- The main server page; needs to be modified to reflect location
of local directories.



                     Clique Algorithms

  Included in this distribution are two methods to find cliq


Please visit the PDB2PQR SourceForge project page ( for the 

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