Table of Contents

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]
mol_weight [Molecular Weight]
num_rings [Number of Rings (by SSSR)]
$$$

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.sourceforge.net/>

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.sourceforge.net/THANKS.shtml>

Copyright

Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. Some portions Copyright (C) 2001-2005 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.


Table of Contents