<!-- manual page source format generated by PolyglotMan v3.2, --> <!-- available at http://polyglotman.sourceforge.net/ --> <html> <head> <title>obprop</title> </head> <body bgcolor='white'> <a href='#toc'>Table of Contents</a><p> <h2><a name='sect0' href='#toc0'>Name</a></h2> <p> <b>obprop</b> -- print standard molecular properties <p> <h2><a name='sect1' href='#toc1'><b>Synopsis</b></a></h2> <p> <b>obprop</b> <i>filename</i> <p> <h2><a name='sect2' href='#toc2'><b>Description</b></a></h2> <p> 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). <p><p> Output format includes:<br> name [<i>Name</i>]<br> formula [<i>Formula</i>]<br> mol_weight [<i>Molecular</i> <i>Weight</i>]<br> exact_mass [<i>Isotopic</i> <i>Mass</i>]<br> canonical_SMILES [<i>String</i>]<br> num_atoms [<i>Number</i>]<br> num_bonds [<i>Number</i>]<br> num_residues [<i>Number</i>]<br> sequence [<i>Residue</i> <i>Sequence</i>]<br> num_rings [<i>Number</i> <i>of</i> <i>Rings</i> <i>(by</i> <i>SSSR)</i>]<br> logP [<i>Number</i> <i>(octanol-water</i> <i>partition)</i>]<br> PSA [<i>Number</i> <i>(topological</i> <i>polar</i> <i>surface</i> <i>area)</i>] MR [<i>Number</i> <i>(molar</i> <i>refractivity)</i>]<br> $$$ <p><p> The “$$$” is the separator between multiple molecular entries in a file <p> <h2><a name='sect3' href='#toc3'><b>Examples</b></a></h2> <p> <pre>obprop pyridines.sdf</pre> <p> <h2><a name='sect4' href='#toc4'><b>See</b> <b>Also</b></a></h2> <p> <a href='babel.html'>babel(1)</a> , <a href='obchiral.html'>obchiral(1)</a> , <a href='obfit.html'>obfit(1)</a> , <a href='obgrep.html'>obgrep(1)</a> , <a href='obrotate.html'>obrotate(1)</a> . <p><p> The web pages for Open Babel can be found at: <<b><a href="http://openbabel.org/">http://openbabel.org/</a></b>> <p> <h2><a name='sect5' href='#toc5'><b>Authors</b></a></h2> <p> The obprop program was contributed by Fabien Fontaine <p><p> 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 <<b><a href="http://openbabel.org/wiki/THANKS">http://openbabel.org/wiki/THANKS</a></b>> <p> <h2><a name='sect6' href='#toc6'><b>Copyright</b></a></h2> <p> Copyright (C) 2003 by Fabien Fontaine<br> Some portions Copyright (C) 2004-2007 by Geoffrey R. Hutchison and other contributors. <p><p> 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. <p><p> 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. <p> <hr><p> <a name='toc'><b>Table of Contents</b></a><p> <ul> <li><a name='toc0' href='#sect0'>Name</a></li> <li><a name='toc1' href='#sect1'>Synopsis</a></li> <li><a name='toc2' href='#sect2'>Description</a></li> <li><a name='toc3' href='#sect3'>Examples</a></li> <li><a name='toc4' href='#sect4'>See Also</a></li> <li><a name='toc5' href='#sect5'>Authors</a></li> <li><a name='toc6' href='#sect6'>Copyright</a></li> </ul> </body> </html>
