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<h2>NAME</h2>
<p>MolFilesToSD.pl - Generate a SD file from MDLMOL File(s)</p>
<p>
</p>
<h2>SYNOPSIS</h2>
<p>MolFilesToSD.pl  MDLMOLFile(s)...</p>
<p>MolFilesToSD.pl [<strong>-c, --compoundid</strong> usefileprefix | idlabel] [<strong>-d, --datafieldlabel</strong> fieldlabel]
[<strong>-h, --help</strong>] [<strong>-m, --mode</strong> molnameline | datafield | both | none] [<strong>-o, --overwrite</strong>]
[<strong>-r, --root</strong> rootname] [<strong>-w, --workingdir</strong> dirname] MDLMOLFile(s)...</p>
<p>
</p>
<h2>DESCRIPTION</h2>
<p>Generate a SD file from <em>MDLMOL File(s)</em>. Multiple file names are separated by spaces.
The valid file extension is <em>.mol</em>. All other file names are ignored. All the files in a current
directory can be specified by <em>*.mol</em>, or the current directory name.</p>
<p>
</p>
<h2>OPTIONS</h2>
<dl>
<dt><strong><strong>-c, --compoundid</strong> <em>usefileprefix | idlabel</em></strong></dt>
<dd>
<p>Specify how to generate compound IDs: use MOL filename prefix or generate
a new compound ID by combining <em>idlabel</em> with compound number. Possible
values: <em>usefileprefix | idlabel</em>. By default, <em>Cmd</em> is used as a <em>idlabel</em> to generate
these types of compound IDs: Cmpd1, Cmpd2 and so on.</p>
<p>Example: To generate compound IDs like Mol_ID1, Mol_ID2 and so on, specify
&quot;MolID&quot; value for this option.</p>
</dd>
<dt><strong><strong>-d, --datafieldlabel</strong> <em>fieldlabel</em></strong></dt>
<dd>
<p>Specify data field label for adding compound ID field into SD file during <em>datafield | both</em>
values of <strong>-m, --mode</strong> option. Default: &lt;Cmpd_ID&gt;.</p>
</dd>
<dt><strong><strong>-h, --help</strong></strong></dt>
<dd>
<p>Print this help message.</p>
</dd>
<dt><strong><strong>-m, --mode</strong> <em>molnameline | datafield | both | none</em></strong></dt>
<dd>
<p>Specify how to add compopund ID into SD file: relplace the molname line,
add a new data field, replace the molname line and add data field, or do
nothing. Possible values: <em>molnameline | datafield | both | none</em>.
Default: <em>nothing</em>.</p>
<p>Use <strong>-c, --compoundid</strong> to specify compound ID generation process.</p>
</dd>
<dt><strong><strong>-o, --overwrite</strong></strong></dt>
<dd>
<p>Overwrite existing files.</p>
</dd>
<dt><strong><strong>-r, --root</strong> <em>rootname</em></strong></dt>
<dd>
<p>New SD file name is generated using the root: &lt;Root&gt;.sdf. Default new file
name: &lt;InitialMOLFileName&gt;1To&lt;Count&gt;.sdf.</p>
</dd>
<dt><strong><strong>-w, --workingdir</strong> <em>dirname</em></strong></dt>
<dd>
<p>Location of working directory. Default: current directory.</p>
</dd>
</dl>
<p>
</p>
<h2>EXAMPLES</h2>
<p>To generate NewSample.sdf file from Sample*.mol files, type:</p>
<div class="ExampleBox">
    % MolFilesToSD.pl  -r NewSample -o Sample*.mol</div>
<p>To generate NewSample.sdf with Cmpd1, Cmpd2 and so on as compound ID in
MolName line and Cmpd_ID datafield  from Sample*.mol files, type:</p>
<div class="ExampleBox">
    % MolFilesToSD.pl  -r NewSample -m both -o Sample*.mol</div>
<p>
</p>
<h2>AUTHOR</h2>
<p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
<p>
</p>
<h2>SEE ALSO</h2>
<p><a href="./InfoSDFiles.html">InfoSDFiles.pl</a>,&nbsp<a href="./SDToMolFiles.html">SDToMolFiles.pl</a>
</p>
<p>
</p>
<h2>COPYRIGHT</h2>
<p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
<p>This file is part of MayaChemTools.</p>
<p>MayaChemTools is free software; you can redistribute it and/or modify it under
the terms of the GNU Lesser General Public License as published by the Free
Software Foundation; either version 3 of the License, or (at your option)
any later version.</p>
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author	deepakjadmin
date	Wed, 20 Jan 2016 12:16:47 -0500
parents	73ae111cf86f
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