Mercurial > repos > deepakjadmin > mayatool3_test3

<html>
<head>
<title>MayaChemTools: Documentation: README</title>
<meta http-equiv="content-type" content="text/html;charset=utf-8">
<link rel="stylesheet" type="text/css" href="../../css/MayaChemTools.css">
</head>
<body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10">
<br/>
<center>
<a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a>
</center>
<br/>
<div class="DocNav">
<table width="100%" border=0 cellpadding=0 cellspacing=2>
<tr align="left" valign="top"><td width="33%" align="left"><a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./AnalyzeSDFilesData.html" title="AnalyzeSDFilesData.html">Next</a></td><td width="34%" align="middle"><strong>README</strong></td><td width="33%" align="right"><a href="./../pdf/README.pdf" title="PDF US Letter Size">PDF</a>&nbsp;|&nbsp;<a href="./../pdfgreen/README.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a>&nbsp;|&nbsp;<a href="./../pdfa4/README.pdf" title="PDF A4 Size">PDFA4</a>&nbsp;|&nbsp;<a href="./../pdfa4green/README.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr>
</table>
</div>
<h2>Introduction</h2>
<p></p>
<p>MayaChemTools is a growing collection of Perl scripts, modules, and classes to support day-to-day computational discovery needs. </p>
<p>The current release of MayaChemTools provides command line scripts for the following tasks: Manipulation of SD, CSV/TSV, Sequence/Alignments, and PDB files; Analysis of data in SD, CSV/TSV, and Sequence/Alignments files; Information about data in SD, CSV/TSV, Sequence/Alignments, PDB, and fingerprints files; Exporting data from Oracle and MySQL tables into text files Properties of periodic table elements, amino acids, and nucleic acids; Elemental analysis;Generation of fingerprints corresponding to atom neighborhoods, atom types, E-state indicies, extended connectivity, MACCS keys, path lengths, topological atom pairs, topological atom triplets, topological atom torsions, topological pharmacophore atom pairs, and topological pharmacophore atom triplets; Generation of fingerprints with atom types corresponding to atomic invariants, DREIDING, E-state, functional class, MMFF94, SLogP, SYBYL, TPSA and UFF; Calculation of similarity matrices using a variety of similarity and distance coefficients; Calculation of physicochemical properties including rotatable bonds, van der Waals molecular volume, hydrogen bond donors, hydrogen bond acceptors, SLogP, TPSA, molecular complexity and so on; Similarity searching using fingerprints. </p>
<p>Review the documentation for further details. </p>
<p></p>
<h2>Installation</h2>
<p></p>
<p>
1. Add &lt;YOUR MAYACHEMTOOLS DIR&gt;/bin to your PATH environment variable. <br \>
2. And check to make sure PATH doesn't contain multiple entries for MayaChemTools    package, and all *.pl files in &lt;YOUR MAYACHEMTOOLS DIR&gt;/bin are executable. </p>
<p>That's it. And you're all set to try out the various scripts. </p>
<p></p>
<h2>Caveats</h2>
<p></p>
<p>All output files generated by MayaChemTools package contain UNIX style new line character; you can modify it using ModifyNewLineChar.pl script. </p>
<p></p>
<h2>Dependencies</h2>
<p></p>
<p>Perl v5.8 or higher. Additional Perl modules required to use database scripts: DBI, DBD-mysql and/or DBD-Oracle.  </p>
<p></p>
<h2>Supported Platforms</h2>
<p></p>
<p>Whatever Perl supports: <a href="http://www.cpan.org/ports/">www.cpan.org/ports/</a>. It includes support for various flavors of UNIX, LINUX, Windows, and Mac operating systems running on all kinds of hardware platforms. </p>
<p></p>
<h2>Perl Download</h2>
<p></p>
<p><p><a href="http://www.cpan.org">www.cpan.org</a></p>
</p>
<p></p>
<h2>Feedback</h2>
<p></p>
<p><p>Manish Sud &lt;<a href="mailto:msud@san.rr.com">msud@san.rr.com</a>&gt;</p>
</p>
<p></p>
<h2>Copyright & License</h2>
<p></p>
<p>Copyright (C) 2015 Manish Sud. All rights reserved. </p>
<p>MayaChemTools is  free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License. Please see GNULICENSE.txt file for additional information. </p>
<div class="DocNav">
<table width="100%" border=0 cellpadding=0 cellspacing=2>
<tr align="left" valign="top"><td width="33%" align="left"><a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./AnalyzeSDFilesData.html" title="AnalyzeSDFilesData.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>README</strong></td></tr>
</table>
</div>
<br />
<center>
<img src="../../images/h2o2.png">
</center>
</body>
</html>
author	deepakjadmin
date	Wed, 20 Jan 2016 11:55:01 -0500
parents
children