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Difference between revisions of "MayaChemTools"

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* Calculation of physicochemical properties including rotatable bonds, van der Waals molecular volume, hydrogen bond donors and acceptors, logP (SLogP), molar refractivity (SMR), topological polar surface area (TPSA), and so on
 
* Calculation of physicochemical properties including rotatable bonds, van der Waals molecular volume, hydrogen bond donors and acceptors, logP (SLogP), molar refractivity (SMR), topological polar surface area (TPSA), and so on
 
|User level=intermediate
 
|User level=intermediate
 +
|Status=Live
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|Component programs=
 +
|Homepage URL=http://www.mayachemtools.org
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|VCS checkout command=
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|Computer languages=Perl
 +
|Documentation note=http://www.mayachemtools.org/docs/html/index.html
 +
|Paid support=msud@san.rr.com
 +
|IRC help=
 +
|IRC general=
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|IRC development=
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|Related projects=
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|Keywords=chemistry,Cheminformatics,CSV/TSV files,SD files
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|Is GNU=n
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|Last review by=Manish Sud
 +
|Last review date=2010-07-12
 
|Submitted by=Database conversion
 
|Submitted by=Database conversion
 
|Submitted date=2011-04-01
 
|Submitted date=2011-04-01
|Version identifier=6.0
+
|Version identifier=7.0
|Version date=2009-06-13
+
|Version date=2010-07-05
 
|Version status=stable
 
|Version status=stable
 
|Version download=http://www.mayachemtools.org/download/mayachemtools.tar.bz2
 
|Version download=http://www.mayachemtools.org/download/mayachemtools.tar.bz2
|License verified date=2009-06-23
+
|License verified date=2010-07-12
 
|Version comment=
 
|Version comment=
 +
}}
 +
{{Person
 +
|Role=Maintainer
 +
|Real name=Manish Sud
 +
|Email=msud@san.rr.com
 +
|Resource URL=
 +
}}
 +
{{Resource
 +
|Resource audience=Bug Tracking,Developer,Help,Support
 +
|Resource kind=E-mail
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|Resource URL=mailto:msud@san.rr.com
 
}}
 
}}
 
{{Software category
 
{{Software category
 
|Interface=command-line
 
|Interface=command-line
 +
|Science=chemistry
 +
|Use=science
 
}}
 
}}
 
{{Project license
 
{{Project license
 
|License=LGPLv3
 
|License=LGPLv3
 
|License verified by=Kelly Hopkins
 
|License verified by=Kelly Hopkins
|License verified date=2009-06-23
+
|License verified date=2010-07-12
 
}}
 
}}

Latest revision as of 10:44, 12 April 2011

[edit]

MayaChemTools

http://www.mayachemtools.org
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
  • 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 and acceptors, logP (SLogP), molar refractivity (SMR), topological polar surface area (TPSA), and so on

Documentation

http://www.mayachemtools.org/docs/html/index.html


Download

Download External-link-icon.png version 7.0 (stable)
released on 5 July 2010

Categories




Licensing

LicenseVerified byVerified onNotes
LGPLv3Kelly Hopkins12 July 2010



Leaders and contributors

Contact(s)Role
"Email msud@san.rr.com" Manish Sud Maintainer


Resources and communication

Audience Resource type URI
Bug Tracking,Developer,Help,Support E-mail mailto:msud@san.rr.com


Software prerequisites

This entry (in part or in whole) was last reviewed on 12 July 2010.



Entry


















Permission is granted to copy, distribute and/or modify this document under the terms of the GNU Free Documentation License, Version 1.3 or any later version published by the Free Software Foundation; with no Invariant Sections, no Front-Cover Texts, and no Back-Cover Texts. A copy of the license is included in the page “GNU Free Documentation License”.

The copyright and license notices on this page only apply to the text on this page. Any software or copyright-licenses or other similar notices described in this text has its own copyright notice and license, which can usually be found in the distribution or license text itself.


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