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mgltools-molkit

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.

Homepage:
Package version:1.5.6~rc3~cvs.20120206-1
Architecture:all
Distribution:Debian
Filename:mgltools-molkit_1.5.6~rc3~cvs.20120206-1_all.deb

/usr/share/doc/mgltools-molkit/README.Debian

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
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/usr/share/pyshared/MolKit/pdb2pqr/README

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.

/usr/share/pyshared/MolKit/pdb2pqr/examples/1a1p/README

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

    from
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/usr/share/pyshared/MolKit/pdb2pqr/examples/ligands/README

These are ligands in MOL2 format for various PDB files.  The file naming scheme
is LIG_<PDB ID>.mol2
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/usr/share/pyshared/MolKit/pdb2pqr/extensions/README

Please see the programmer's guide (doc/programmerguide.html) for a discussion on how to add your own
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/usr/share/pyshared/MolKit/pdb2pqr/html/README

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

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/usr/share/pyshared/MolKit/pdb2pqr/pdb2pka/substruct/clique/README

                     Clique Algorithms

  Included in this distribution are two methods to find cliq
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/usr/share/pyshared/MolKit/pdb2pqr/NEWS

Please visit the PDB2PQR SourceForge project page (http://sourceforge.net/projects/pdb2pqr) for the 
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