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Open Babel is a community-driven scientific project including both cross-platform programs and a developer library designed to support molecular modeling, chemistry, and many related areas, including interconversion of file formats and data.
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<h2>Open Babel: The Open Source Chemistry Toolbox</h2>
  
This [http://en.wikipedia.org/wiki/Wiki wiki] can be edited by any contributor who [[Special:Userlogin&type=signup|creates an account]] and [[Special:Userlogin|logs in]] to ensure proper attributions and citation. It currently includes {{NUMBEROFARTICLES}} articles that we're working on, including [[Guides|user tutorials]], [[:Category:Developer|developer guides]] to Open Babel, [[Releases|release notes]], [[:Category:Reference|cheminformatics references]] and more.
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Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.
  
We're just getting started. You can help too--there's still plenty to do!
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* '''[[Guides|Ready-to-use programs]]''', and '''[[:Category:Developer|complete programmer's toolkit]]'''
 
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* Read, write and convert over '''[[:Category:Formats|70 chemical file formats]]'''
Suggestions, comments? Contact the [mailto:openbabel-[email protected]sourceforge.net openbabel-discuss mailing list].
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* Filter and search molecular files using '''[[SMARTS]]''' and other methods
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* Supports molecular modeling, cheminformatics, bioinformatics
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* Organic chemistry, inorganic chemistry, solid-state materials, nuclear chemistry
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* Downloaded over  '''[http://sourceforge.net/project/stats/detail.php?group_id=40728&ugn=openbabel&mode=alltime&&type=prdownload 48000 times]'''
  
 
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<h3 style="background:#FFC435;margin:-2px;padding:4px;"> ''News''  
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<h3 style="background:#FFC435;margin:-2px;padding:4px;"> ''Navigation'' </h3>
</h3>
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<div style="padding: 2px 10px 6px;">
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* '''[[Get Open Babel]]'''
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: (downloads, installation, release notes)
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* '''[[Capabilities]]'''
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: (features, file formats, related projects, academic papers...)
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* '''[[Guides|Using Open Babel Programs]]'''
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: (manuals, tutorials, support lists...)
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* '''[[Develop|Develop with Open Babel]]'''
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: (how does it work, examples, developer documentation...)
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* '''[[Get Involved]]'''
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: (tell others, report bugs, suggest features, citing Open Babel...)
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</div>
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<h3 style="background:#FFC435;margin:-2px;padding:4px;"> ''News'' </h3>
 
<div style="padding: 2px 10px 6px;">
 
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[http://sourceforge.net/news/?group_id=40728 News Archive &raquo;]
 
[http://sourceforge.net/news/?group_id=40728 News Archive &raquo;]
</div>
 
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<h3 style="background:#FFC435;margin:-2px;padding:4px;"> ''Features'' </h3>
 
<div style="padding: 2px 10px 6px;">
 
* A huge variety of common chemical file formats, including [[MDL Molfile | SDF/MOL]], [[Sybyl mol2]], [[PDB]], [[SMILES]], [[XYZ (format) | XYZ]], [[CML]]... ([[babel|details]])
 
* Recognition of file type based on [[List of extensions|filename extension]]
 
* [http://www.ch.ic.ac.uk/chemime/ Chemical MIME] support
 
* Partial implementation of Daylight [[SMARTS]] molecular matching syntax
 
* Flexible [[Atomtype|atom typer]]
 
* Flexible bond typer for perception of multiple bonds from atomic coordinates
 
* [[Gasteiger-Marsili]] partial charge calculation
 
* Hydrogen addition and deletion
 
* Isotope support, calculation of average and exact masses
 
* Automatic feature perception ([[Ring detection|rings]], bonds, [[Hybridisation|hybridization]], [[Aromaticity|aromaticity]])
 
* Multiple conformer storage within molecules
 
* Command line conversion for multiple molecules in one file
 
* Command line interface
 
* Bitvector class
 
* 3D Vector and matrix transformations
 
* [[Repository|Molecular test suite]]
 
* Open-source/Free Software under the [[Open_Babel:Copyrights|GNU General Public License]]
 
* Cross platform (Windows, Linux, Mac OS X, SGI, Solaris, Dreamcast...)
 
* [[HowTo:Contribute|More to come]]...
 
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<h3 style="background:#FFC435;margin:-2px;padding:4px;"> ''Currently does NOT (yet)''
 
</h3>
 
<div style="padding: 2px 10px 6px;">
 
 
* Generate coordinates for [[SMILES]] strings. (i.e., all coordinates will be zero when converting from a [[SMILES]] string or other "0D format".)
 
* Handle 2D&rarr;3D conversion (and coordinate generation).
 
* Offer all features of [[SMARTS]]
 
* Function completely [http://sourceforge.net/tracker/?atid=428740&group_id=40728&func=browse bug-free].
 
* Handle a variety of important [http://sourceforge.net/tracker/?atid=447448&group_id=40728&func=browse file formats].
 
* Make coffee.
 
 
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Revision as of 15:24, 19 October 2006

Open Babel: The Open Source Chemistry Toolbox

Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.

Navigation

(downloads, installation, release notes)
(features, file formats, related projects, academic papers...)
(manuals, tutorials, support lists...)
(how does it work, examples, developer documentation...)
(tell others, report bugs, suggest features, citing Open Babel...)

News