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<title>man page(1) manual page</title>
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<body bgcolor='#efefef' text='black' link='blue' vlink='#551A8B' alink='red'>
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<a href='#toc'>Table of Contents</a><p>
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<h2><a name='sect0' href='#toc0'>Name</a></h2>
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name [<i>Name</i>]<br>
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formula [<i>Formula</i>]<br>
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mol_weight [<i>Molecular</i> <i>Weight</i>]<br>
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exact_mass [<i>Isotopic</i> <i>Mass</i>]<br>
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canonical_SMILES [<i>String</i>]<br>
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num_atoms [<i>Number</i>]<br>
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num_bonds [<i>Number</i>]<br>
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num_residues [<i>Number</i>]<br>
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sequence [<i>Residue</i> <i>Sequence</i>]<br>
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num_rings [<i>Number</i> <i>of</i> <i>Rings</i> <i>(by</i> <i>SSSR)</i>]<br>
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logP [<i>Number</i> <i>(octanol-water</i> <i>partition)</i>]<br>
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PSA [<i>Number</i> <i>(topological</i> <i>polar</i> <i>surface</i> <i>area)</i>]
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MR [<i>Number</i> <i>(molar</i> <i>refractivity)</i>]<br>
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The $$$ is the separator between multiple molecular entries in a file
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The “$$$” is the separator between multiple molecular entries in a file
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<h2><a name='sect3' href='#toc3'><b>Examples</b></a></h2>
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<pre>obprop pyridines.sdf</pre>
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<h2><a name='sect4' href='#toc4'><b>See</b> <b>Also</b></a></h2>
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<a href='babel.1.html'>babel(1)</a>
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, <a href='obchiral.1.html'>obchiral(1)</a>
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, <a href='obfit.1.html'>obfit(1)</a>
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, <a href='obgrep.1.html'>obgrep(1)</a>
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, <a href='obrotate.1.html'>obrotate(1)</a>
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<a href='babel.html'>babel(1)</a>
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, <a href='obchiral.html'>obchiral(1)</a>
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, <a href='obfit.html'>obfit(1)</a>
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, <a href='obgrep.html'>obgrep(1)</a>
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, <a href='obrotate.html'>obrotate(1)</a>
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The web pages for Open Babel can be found at: <<b>http://openbabel.sourceforge.net/</b>>
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The web pages for Open Babel can be found at: <<b><a href="http://openbabel.org/">http://openbabel.org/</a></b>>
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<h2><a name='sect5' href='#toc5'><b>Authors</b></a></h2>
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Open Babel is developed by a cast of many, including currrent maintainers
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Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who
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have contributed fixes and additions. For more contributors to Open
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Babel, see <<b>http://openbabel.sourceforge.net/THANKS.shtml</b>>
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Babel, see <<b><a href="http://openbabel.org/wiki/THANKS">http://openbabel.org/wiki/THANKS</a></b>>
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<h2><a name='sect6' href='#toc6'><b>Copyright</b></a></h2>
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Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc. Some portions
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Copyright (C) 2001-2005 by Geoffrey R. Hutchison and other contributors.
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Copyright (C) 2003 by Fabien Fontaine<br>
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Some portions Copyright (C) 2004-2007 by Geoffrey R. Hutchison and other
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This program is free software; you can redistribute it and/or modify it