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| author | deepakjadmin |
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| date | Wed, 20 Jan 2016 09:23:18 -0500 |
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| -1:000000000000 | 0:4816e4a8ae95 |
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| 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> |