Difference between revisions of "MayaChemTools"

From Free Software Directory
Jump to: navigation, search
(Created page with "{{Entry |Name=MayaChemTools |Short description=MayaChemTools is a growing collection of Perl scripts to support day-to-day computational discovery needs. |Full description=MayaCh...")
 
(Undo revision 43288 by Megalanya 0 (talk))
 
(3 intermediate revisions by 2 users not shown)
Line 13: Line 13:
 
* 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
 +
|Component programs=
 +
|Homepage URL=http://www.mayachemtools.org
 +
|VCS checkout command=
 +
|Computer languages=Perl
 +
|Documentation note=http://www.mayachemtools.org/docs/html/index.html
 +
|Paid support=msud@san.rr.com
 +
|IRC help=
 +
|IRC general=
 +
|IRC development=
 +
|Related projects=
 +
|Keywords=chemistry,Cheminformatics,CSV/TSV files,SD files
 +
|Is GNU=n
 +
|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=5.0
+
|Version identifier=7.0
|Version date=2008-04-29
+
|Version date=2010-07-05
 
|Version status=stable
 
|Version status=stable
|Version download=http://www.mayachemtools.org/download/mayachemtools.tar.gz
+
|Version download=http://www.mayachemtools.org/download/mayachemtools.tar.bz2
|License verified date=2008-06-10
+
|License verified date=2010-07-12
|Version comment=2.0 released on 2005-09-21
+
|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
 +
|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=Deborah Nicholson
+
|License verified by=Kelly Hopkins
|License verified date=2008-06-10
+
|License verified date=2010-07-12
 
}}
 
}}

Latest revision as of 06:55, 15 February 2017


[edit]

MayaChemTools

http://www.mayachemtools.org
MayaChemTools is a growing collection of Perl scripts to support day-to-day computational discovery needs.

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





Licensing

License

Verified by

Verified on

Notes

License

LGPLv3

Verified by

Kelly Hopkins

Verified on

12 July 2010




Leaders and contributors

Contact(s)Role
Manish Sud Maintainer


Resources and communication

AudienceResource typeURI
Bug Tracking,Developer,Help,SupportE-mailmailto:msud@san.rr.com


Software prerequisites




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.