|
0
|
1 <html>
|
|
|
2 <head>
|
|
|
3 <title>MayaChemTools:Documentation:SortSDFiles.pl</title>
|
|
|
4 <meta http-equiv="content-type" content="text/html;charset=utf-8">
|
|
|
5 <link rel="stylesheet" type="text/css" href="../../css/MayaChemTools.css">
|
|
|
6 </head>
|
|
|
7 <body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10">
|
|
|
8 <br/>
|
|
|
9 <center>
|
|
|
10 <a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a>
|
|
|
11 </center>
|
|
|
12 <br/>
|
|
|
13 <div class="DocNav">
|
|
|
14 <table width="100%" border=0 cellpadding=0 cellspacing=2>
|
|
|
15 <tr align="left" valign="top"><td width="33%" align="left"><a href="./SimilaritySearchingFingerprints.html" title="SimilaritySearchingFingerprints.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./SortTextFiles.html" title="SortTextFiles.html">Next</a></td><td width="34%" align="middle"><strong>SortSDFiles.pl</strong></td><td width="33%" align="right"><a href="././code/SortSDFiles.html" title="View source code">Code</a> | <a href="./../pdf/SortSDFiles.pdf" title="PDF US Letter Size">PDF</a> | <a href="./../pdfgreen/SortSDFiles.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a> | <a href="./../pdfa4/SortSDFiles.pdf" title="PDF A4 Size">PDFA4</a> | <a href="./../pdfa4green/SortSDFiles.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr>
|
|
|
16 </table>
|
|
|
17 </div>
|
|
|
18 <p>
|
|
|
19 </p>
|
|
|
20 <h2>NAME</h2>
|
|
|
21 <p>SortSDFiles.pl - Sort SDFile(s) using values for a data field</p>
|
|
|
22 <p>
|
|
|
23 </p>
|
|
|
24 <h2>SYNOPSIS</h2>
|
|
|
25 <p>SortSDFiles.pl SDFile(s)...</p>
|
|
|
26 <p>SortSDFiles.pl [<strong>-d, --detail</strong> infolevel] [<strong>-h, --help</strong>] [<strong>-k, --key</strong> <em>SD data field name</em>]
|
|
|
27 [<strong>--keydata</strong> numeric | alphanumeric] [<strong>-o, --overwrite</strong>] [<strong>-r, --root</strong> rootname]
|
|
|
28 [<strong>-s, --sort</strong> ascending | descending] [<strong>-w, --workingdir</strong> dirname] SDFile(s)...</p>
|
|
|
29 <p>
|
|
|
30 </p>
|
|
|
31 <h2>DESCRIPTION</h2>
|
|
|
32 <p>Sort <em>SDFile(s)</em> using values for a specified data field name key. Only one SD
|
|
|
33 data field name key can be specified for sorting. In an event of conflict during sorting
|
|
|
34 process, two similar values for a SD data field name key are simply transferred to
|
|
|
35 output files in order of their presence in input files. Additionally, compound records
|
|
|
36 with no data field name, empty field values, or field values containing multiple lines
|
|
|
37 are simply placed at the end. The file names are separated by space.The valid file
|
|
|
38 extensions are <em>.sdf</em> and <em>.sd</em>. All other file names are ignored. All the SD files in a
|
|
|
39 current directory can be specified either by <em>*.sdf</em> or the current directory name.</p>
|
|
|
40 <p>
|
|
|
41 </p>
|
|
|
42 <h2>OPTIONS</h2>
|
|
|
43 <dl>
|
|
|
44 <dt><strong><strong>-d, --detail</strong> <em>infolevel</em></strong></dt>
|
|
|
45 <dd>
|
|
|
46 <p>Level of information to print about compound records being ignored. Default: <em>1</em>. Possible
|
|
|
47 values: <em>1, 2 or 3</em>.</p>
|
|
|
48 </dd>
|
|
|
49 <dt><strong><strong>-h, --help</strong></strong></dt>
|
|
|
50 <dd>
|
|
|
51 <p>Print this help message.</p>
|
|
|
52 </dd>
|
|
|
53 <dt><strong><strong>-k, --key</strong> <em>SD data field name</em></strong></dt>
|
|
|
54 <dd>
|
|
|
55 <p><em>SDFile(s)</em> data field name used for sorting compound records. Default value: <em>first
|
|
|
56 data field name</em>. Compound records with no <em>sdfieldname</em>, empty field values, field
|
|
|
57 values containing multiple lines, or field values inappropriate for sorting are simply placed
|
|
|
58 at the end.</p>
|
|
|
59 </dd>
|
|
|
60 <dt><strong><strong>--keydata</strong> <em>numeric | alphanumeric</em></strong></dt>
|
|
|
61 <dd>
|
|
|
62 <p>Data type for <em>sdfieldname</em> values. Possible values: <em>numeric or alphanumeric</em>. Default
|
|
|
63 value: <em>numeric</em>. For <em>alphanumeric</em> data values, comparison is case insensitive.</p>
|
|
|
64 </dd>
|
|
|
65 <dt><strong><strong>-o, --overwrite</strong></strong></dt>
|
|
|
66 <dd>
|
|
|
67 <p>Overwrite existing files.</p>
|
|
|
68 </dd>
|
|
|
69 <dt><strong><strong>-r, --root</strong> <em>rootname</em></strong></dt>
|
|
|
70 <dd>
|
|
|
71 <p>New SD file name is generated using the root: <Root>.<Ext>. Default new file
|
|
|
72 name: <InitialSDFileName>SortedByDataField.<Ext>. This option is ignored for multiple
|
|
|
73 input files.</p>
|
|
|
74 </dd>
|
|
|
75 <dt><strong><strong>-s, --sort</strong> <em>ascending | descending</em></strong></dt>
|
|
|
76 <dd>
|
|
|
77 <p>Sorting order for SD data field values. Possible values: <em>ascending or descending</em>.
|
|
|
78 Default value: <em>ascending</em>.</p>
|
|
|
79 </dd>
|
|
|
80 <dt><strong><strong>-w, --workingdir</strong> <em>dirname</em></strong></dt>
|
|
|
81 <dd>
|
|
|
82 <p>Location of working directory. Default: current directory.</p>
|
|
|
83 </dd>
|
|
|
84 </dl>
|
|
|
85 <p>
|
|
|
86 </p>
|
|
|
87 <h2>EXAMPLES</h2>
|
|
|
88 <p>To perform numerical sort in ascending order using first data field values and
|
|
|
89 generate a new SD file NewSample1.sdf, type:</p>
|
|
|
90 <div class="ExampleBox">
|
|
|
91 % SortSDFiles.pl -o -r NewSample1 Sample1.sdf</div>
|
|
|
92 <p>To perform numerical sort in descending order using MolWeight data field and
|
|
|
93 generate a new SD text file NewSample1.sdf, type:</p>
|
|
|
94 <div class="ExampleBox">
|
|
|
95 % SortSDFiles.pl -k MolWeight --keydata numeric -s descending
|
|
|
96 -r NewSample1 -o Sample1.sdf</div>
|
|
|
97 <p>
|
|
|
98 </p>
|
|
|
99 <h2>AUTHOR</h2>
|
|
|
100 <p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
|
|
|
101 <p>
|
|
|
102 </p>
|
|
|
103 <h2>SEE ALSO</h2>
|
|
|
104 <p><a href="./JoinSDFiles.html">JoinSDFiles.pl</a>, <a href="./MergeTextFilesWithSD.html">MergeTextFilesWithSD.pl</a>, <a href="./SplitSDFiles.html">SplitSDFiles.pl</a>, <a href="./SDFilesToHTML.html">SDFilesToHTML.pl</a>
|
|
|
105 </p>
|
|
|
106 <p>
|
|
|
107 </p>
|
|
|
108 <h2>COPYRIGHT</h2>
|
|
|
109 <p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
|
|
|
110 <p>This file is part of MayaChemTools.</p>
|
|
|
111 <p>MayaChemTools is free software; you can redistribute it and/or modify it under
|
|
|
112 the terms of the GNU Lesser General Public License as published by the Free
|
|
|
113 Software Foundation; either version 3 of the License, or (at your option)
|
|
|
114 any later version.</p>
|
|
|
115 <p> </p><p> </p><div class="DocNav">
|
|
|
116 <table width="100%" border=0 cellpadding=0 cellspacing=2>
|
|
|
117 <tr align="left" valign="top"><td width="33%" align="left"><a href="./SimilaritySearchingFingerprints.html" title="SimilaritySearchingFingerprints.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./SortTextFiles.html" title="SortTextFiles.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>SortSDFiles.pl</strong></td></tr>
|
|
|
118 </table>
|
|
|
119 </div>
|
|
|
120 <br />
|
|
|
121 <center>
|
|
|
122 <img src="../../images/h2o2.png">
|
|
|
123 </center>
|
|
|
124 </body>
|
|
|
125 </html>
|
