obprop

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 others 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
     MERCHANTABILITY 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