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diff mayachemtool/mayachemtools/README.txt @ 0:68300206e90d draft default tip
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author | deepakjadmin |
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date | Thu, 05 Nov 2015 02:41:30 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mayachemtool/mayachemtools/README.txt Thu Nov 05 02:41:30 2015 -0500 @@ -0,0 +1,65 @@ +INTRODUCTION + +MayaChemTools is a growing collection of Perl scripts, modules, and classes +to support day-to-day computational discovery needs. + +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. + +Review the documentation for further details. + +INSTALLATION + +1. Add <YOUR MAYACHEMTOOLS DIR>/bin to your PATH environment variable. +2. And check to make sure PATH doesn't contain multiple entries for MayaChemTools + package, and all *.pl files in <YOUR MAYACHEMTOOLS DIR>/bin are executable. + +That's it. And you're all set to try out the various scripts. + +CAVEATS + +All output files generated by MayaChemTools package contain UNIX style new line +character; you can modify it using ModifyNewLineChar.pl script. + +DEPENDENCIES + +Perl v5.8 or higher. Additional Perl modules required to use database scripts: DBI, +DBD-mysql and/or DBD-Oracle. + +SUPPORTED PLATFORMS + +Whatever Perl supports: www.cpan.org/ports/. It includes support for various +flavors of UNIX, LINUX, Windows, and Mac operating systems running on all kinds +of hardware platforms. + +PERL DOWNLOAD + +www.cpan.org + +FEEDBACK + +Manish Sud<msud@san.rr.com> + +COPYRIGHT & LICENSE + +Copyright (C) 2015 Manish Sud. All rights reserved. + +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.