ballview(1) [debian man page]

BALLView(1)						      General Commands Manual						       BALLView(1)

NAME

       BALLView - A free molecular modeling and molecular graphics tool

SYNOPSIS

       BALLView [Molecular-file]

DESCRIPTION

       BALLView  BALLView  provides fast OpenGL-based visualization of molecular structures, molecular mechanics methods (minimization, MD simula-
       tion using the AMBER and CHARMM force fields), calculation and visualization of electrostatic properties (FDPB).

       BALLView is based on BALL (Biochemical Algorithms Library) , which is currently being developed in the groups of Oliver Kohlbacher (Univer-
       sity  of Tuebingen, Germany), Andreas Hildebrandt (Saarland University, Saarbruecken, Germany), and Hans-Peter Lenhof (Saarland University,
       Saarbruecken, Germany). BALL is an application framework in C++ that has been specifically  designed  for  rapid  software  development	in
       Molecular  Modeling  and Computational Molecular Biology.  It provides an extensive set of data structures as well as classes for Molecular
       Mechanics, advanced solvation methods, comparison and analysis of protein structures, file import/export, and visualization.

       BALLView is available under the LGPL licence.

       Homepage: www.BALLView.org

USAGE

       To run BALLView, simply type:

	      BALLView

	      or

	      BALLView file.pdp

       where file.pdb is your PDB file. BALLView also supports HIN, MOL, MOL2 and SD files.

       BALLView provides HTML documentation, that is available in the application itself (see Help menu).

       This package also includes Python example scripts, that can be run in BALLView.	They can be found under /usr/share/BALL/PYTHON.

AUTHOR

       BALLView is copyright 1998-2009 by the BALL project group

SEE ALSO

       http://www.ballview.org

								  24 January 2009						       BALLView(1)

obprop(1)						      User's Reference Manual							 obprop(1)

NAME

     obprop -- print standard molecular properties

SYNOPSIS

     obprop filename

DESCRIPTION

     The obprop program is a tool to print a set of standard molecular properties for all molecules in a file. It also serves as example code for
     using the Open Babel library (libopenbabel).

     Output format includes:
     name [Name]
     formula [Formula]
     mol_weight [Molecular Weight]
     exact_mass [Isotopic Mass]
     canonical_SMILES [String]
     num_atoms [Number]
     num_bonds [Number]
     num_residues [Number]
     sequence [Residue Sequence]
     num_rings [Number of Rings (by SSSR)]
     logP [Number (octanol-water partition)]
     PSA [Number (topological polar surface area)]
     MR [Number (molar refractivity)]
     $$$

     The "$$$" is the separator between multiple molecular entries in a file

EXAMPLES

	   obprop pyridines.sdf

SEE ALSO

     babel(1), obchiral(1), obfit(1), obgrep(1), obrotate(1).

     The web pages for Open Babel can be found at: <http://openbabel.org/>

AUTHORS

     The obprop program was contributed by Fabien Fontaine

     Open Babel is developed by a cast of many, including currrent maintainers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable oth-
     ers who have contributed fixes and additions.  For more contributors to Open Babel, see <http://openbabel.org/wiki/THANKS>

COPYRIGHT

     Copyright (C) 2003 by Fabien Fontaine
     Some portions Copyright (C) 2004-2007 by Geoffrey R. Hutchison and other contributors.

      This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by
     the Free Software Foundation version 2 of the License.

      This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABIL-
     ITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.

Open Babel 2.2							   July 4, 2008 						    Open Babel 2.2