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Bug#123100: ITP: openbabel -- Converter for chemical file formats



On Sun, Dec 09, 2001 at 06:26:07PM +0100, Michael Banck wrote:
> Package: wnpp
> Severity: wishlist
> License: gpl
> URL: http://www.sourceforge.net/projects/openbabel
> 
> Description: Converter for chemical file formats
> Openbabel is a GPL and C++ rewrite of the old babel program to convert
> the various file formats used in molecular modelling, theoretical
> chemistry and biochemistry. Originally known as OELib, its author
> decided to make yet another rewrite - this time closed source. So, the
> last known GPL'd state of OELib was taking to sourceforge and called
> openbabel.
> The command-line interface is mostly identical to babel-1.6, although
> some filters are still missing.
> In contrast to babel, openbabel features a powerful class library to
> manipulate the chemical data. Features include:
>   - Programmable atom typer
>   - Partial charge calculation (Gasteiger)
>   - Hydrogen addition and deletion
>   - Automatic feature perception (rings, hybridization, aromaticity)
>   - Multiple conformer storage within molecules
>   - SMARTS matcher
>   - Command line interface development class
>   - Bitvector class
> 
> Openbabel compiles and is useable, but no official release has been done
> yet. I will upload packages as soon as this happens.

Well if it is useable then you can upload it right now. But if a official
release is very close you can wait some. If you have problems with the
version you can always have the download date (or upstream tar build date
if that is possible to determine).

Just my thoughts though. :)

Regards,

// Ola

> cheers,
> 
> Michael
> 
> 
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-- 
 --------------------- Ola Lundqvist ---------------------------
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