Difference between revisions of "Main Page"

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(Added cross-links to algorithms)
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* [http://www.ch.ic.ac.uk/chemime/ Chemical MIME] support
 
* [http://www.ch.ic.ac.uk/chemime/ Chemical MIME] support
 
* Partial implementation of Daylight [[SMARTS]] molecular matching syntax
 
* Partial implementation of Daylight [[SMARTS]] molecular matching syntax
* Flexible atom typer
+
* Flexible [[Atomtype|atom typer]]
 
* Flexible bond typer for perception of multiple bonds from atomic coordinates
 
* Flexible bond typer for perception of multiple bonds from atomic coordinates
* Gasteiger partial charge calculation
+
* [[Gasteiger-Marsili]] partial charge calculation
 
* 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 (rings, bonds, hybridization, 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

Revision as of 14:04, 18 February 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 include:

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.

Interested? We're just getting started--there's still plenty to do.

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.

Suggestions, comments? Contact the openbabel-discuss mailing list.