NAME

obprop —

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 [] formula [] mol_weight [] exact_mass [] canonical_SMILES [] num_atoms [] num_bonds [] num_residues [] sequence [] num_rings [] logP [] PSA [] MR [] $$$ The "$$$" is the separator between multiple molecular entries in a file

EXAMPLES

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.