Difference between revisions of "Main Page"

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Open Babel is a project designed to pick up where Babel left off, as a cross-platform program and library designed to interconvert between many file formats used in molecular modeling, computational chemistry, and many related areas.
 
Open Babel is a project designed to pick up where Babel left off, as a cross-platform program and library designed to interconvert between many file formats used in molecular modeling, computational chemistry, and many related areas.
  
'''Features currently include''':
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<h3 style="background:#FFC435;margin:-2px;padding:4px;"> ''Features''  
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* A huge variety of common chemical file formats, including [[MDL Molfile | SDF/MOL]], [[Sybyl mol2]], [[PDB]], [[SMILES]], [[XYZ (format) | XYZ]], [[CML]]... ([[babel|details]])
 
* 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]]
 
* Recognition of file type based on [[List of extensions|filename extension]]
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* Hydrogen addition and deletion
 
* Hydrogen addition and deletion
 
* Isotope support, calculation of average and exact masses
 
* Isotope support, calculation of average and exact masses
* Automatic feature perception ([[Ring detection|rings]], bonds, [[Hybridisation|hybridization]], [[Aromaticity|aromaticity]])
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* Automatic feature perception ([Ring detection|rings]], bonds, [[Hybridisation|hybridization]], [[Aromaticity|aromaticity]])
 
* Multiple conformer storage within molecules
 
* Multiple conformer storage within molecules
 
* Command line conversion for multiple molecules in one file
 
* Command line conversion for multiple molecules in one file
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* Cross platform (Windows, Linux, Mac OS X, SGI, Solaris, Dreamcast...)
 
* Cross platform (Windows, Linux, Mac OS X, SGI, Solaris, Dreamcast...)
 
* [[Roadmap|More to come]]...
 
* [[Roadmap|More to come]]...
 
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'''Currently does NOT (yet)''':
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<h3 style="background:#FFC435;margin:-2px;padding:4px;"> ''Currently does NOT (yet)''  
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</h3>
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<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".)
 
* Generate coordinates for [[SMILES]] strings. (i.e., all coordinates will be zero when converting from a [[SMILES]] string or other "0D format".)
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* Function completely [http://sourceforge.net/tracker/?atid=428740&group_id=40728&func=browse bug-free].
 
* 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].
 
* Handle a variety of important [http://sourceforge.net/tracker/?atid=447448&group_id=40728&func=browse file formats].
* Make coffee.
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* Make coffee.</div>
 
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''Interested?'' We're just getting started--there's still plenty to do.
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'''Heredity:''' In the beginning there was [http://www.eyesopen.com/babel/ Babel]. And it was useful, liked by many and lived many years. And eventually there was OBabel which never saw the light of day. And OBabel lead to OELib. This was good and open and free. And into this day, what was OELib has become Open Babel and will remain free and open.
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<h3 style="background:#FFC435;margin:-2px;padding:4px;"> ''Heredity''  
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</h3>
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<div style="padding: 2px 10px 6px;">
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In the beginning there was [http://www.eyesopen.com/babel/ Babel]. And it was useful, liked by many and lived many years. And eventually there was OBabel which never saw the light of day. And OBabel lead to OELib. This was good and open and free. And into this day, what was OELib has become Open Babel and will remain free and open.
  
 
So maybe it's not an epic story. But it's a continuing one. Many thanks to many previous [[THANKS|contributors]]! and please feel free to contribute to its future development.
 
So maybe it's not an epic story. But it's a continuing one. Many thanks to many previous [[THANKS|contributors]]! and please feel free to contribute to its future development.
 
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Suggestions, comments? Contact the [mailto:[email protected] openbabel-discuss mailing list].
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<h3 style="background:#FFC435;margin:-2px;padding:4px;"> ''What else?''
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</h3>
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<div style="padding: 2px 10px 6px;">
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*We're just getting started--there's still plenty to do.
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*Suggestions, comments? Contact the [mailto:[email protected] openbabel-discuss mailing list].
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</div>
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<h3 style="background:#FFC435;margin:-2px;padding:4px;"> ''References''
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</h3>
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[http://joelib.sourceforge.net/wiki/index.php/Category:Reference Cheminformatics references]
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Revision as of 11:35, 4 March 2006

Open Babel is a project designed to pick up where Babel left off, as a cross-platform program and library designed to interconvert between many file formats used in molecular modeling, computational chemistry, and many related areas.

Features

Currently does NOT (yet)

  • Generate coordinates for SMILES strings. (i.e., all coordinates will be zero when converting from a SMILES string or other "0D format".)
  • Handle 2D→3D conversion (and coordinate generation).
  • Offer all features of SMARTS
  • Function completely bug-free.
  • Handle a variety of important file formats.
  • Make coffee.

Heredity

In the beginning there was Babel. And it was useful, liked by many and lived many years. And eventually there was OBabel which never saw the light of day. And OBabel lead to OELib. This was good and open and free. And into this day, what was OELib has become Open Babel and will remain free and open.

So maybe it's not an epic story. But it's a continuing one. Many thanks to many previous contributors! and please feel free to contribute to its future development.

What else?

References

}