Difference between revisions of "Category:Capabilities"

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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]])
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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.
* Recognition of file type based on [[List of extensions|filename extension]]
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* [http://www.ch.ic.ac.uk/chemime/ Chemical MIME] support
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It has been used in over '''[[Related Projects|30 other projects]]''' and repeatedly '''[[citations|cited]]''' in academic literature and presentations.
* Partial implementation of Daylight [[SMARTS]] molecular matching syntax
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* Flexible [[Atomtype|atom typer]]
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Among other features, Open Babel offers:
* Flexible bond typer for perception of multiple bonds from atomic coordinates
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* '''[[Guides|Ready-to-use programs]]''' for '''[[babel|converting files]]''', '''[[obgrep|molecular searching]]''', '''[[obchiral|chiral detection]]''', and '''[[obfit|superimposing molecules]]'''.
* [[Gasteiger-Marsili]] partial charge calculation
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* '''[[:Category:Developer|Complete programmer's toolkit]]''' including C++, [[Perl]], [[Python]] interfaces for easy custom software development
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* Support for a huge variety of '''common chemical file formats''', including [[MDL Molfile | SDF/MOL]], [[Sybyl mol2]], [[PDB]], [[SMILES]], [[XYZ (format) | XYZ]], [[CML]]... ([[:Category:Formats|details]])
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* '''Automatic recognition of file type''' based on [[List of extensions|filename extension]]
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* Implementation of Daylight '''[[SMARTS]]''' molecular matching syntax
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* '''[[babel|Batch conversion]]''' for multiple molecules in one file (e.g., splitting, merging, batch operation)
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* '''[[Gasteiger-Marsili]]''' partial charge calculation
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* Support for '''[[Molecular_mechanics|Molecular Mechanics]]'''
 
* Hydrogen addition and deletion
 
* Hydrogen addition and deletion
 
* Isotope support, calculation of average and exact masses
 
* Isotope support, calculation of average and exact masses
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* Flexible [[Atomtype|atom typer]] and perception of '''multiple bonds from atomic coordinates'''
 
* Automatic feature perception ([[Ring detection|rings]], bonds, [[Hybridisation|hybridization]], [[Aromaticity|aromaticity]])
 
* 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]]
 
* Open-source/Free Software under the [[Open_Babel:Copyrights|GNU General Public License]]
* Cross platform (Windows, Linux, Mac OS X, SGI, Solaris, Dreamcast...)
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* Cross platform (Windows, Linux, Mac OS X, SGI, Solaris, PlayStation...)
* [[HowTo:Contribute|More to come]]...
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(features, file formats, related projects, academic papers...)
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Latest revision as of 13:15, 17 July 2010

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.

It has been used in over 30 other projects and repeatedly cited in academic literature and presentations.

Among other features, Open Babel offers:

Subcategories

This category has only the following subcategory.

Pages in category "Capabilities"

The following 2 pages are in this category, out of 2 total.