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.
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
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.
Included in this distribution are two methods to find cliq
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