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#145 new features

open
nobody
None
5
2012-10-23
2009-06-30
Anonymous
No

Hi,
I'm new in this openbabel world and I did not have time to check all the full capabilities. Hopefully in the near future 'll be able to contribute.
This is a list of features that I've seen in other cheminformatics sofware that It seems to be not available in Open Babel. Maybe some of them are already available.
Some of them might be very dificult to acomplish but it may be useful to have a diection to follow:

1 - Export molecule to a graphic file (jpg,gip,vectorial file....)
2 - Molecule to name and Vice versa. Ability to generate IUPAC names from molecules
3 - Convert SDF or molecule group into EXCEL, HTML (requires to be able to generate the appropiate GIF/JPG),CVS,.....
4 - Generate web XML with image inside to easy web display.

Discussion

  • Geoff Hutchison

    Geoff Hutchison - 2009-07-01

    Some of these are probably better placed into external programs, rather than the main library:
    1) There are already several tools (pybel / cinfony) which create graphics. I think this is a good approach, since it means the library doesn't need to depend on a graphics library.

    2) This would be great.

    3) & 4) I'm not sure what you mean.

    I think it might be better to add these as separate feature requests. That way people can track each separate task.
    Please send an e-mail to openbabel-devel and introduce yourself. Welcome!

     

  • Chris Morley

    Chris Morley - 2010-04-01

    SVGFormat which will be in v2.3.0 provides 4) and part of 1)