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Monday, April 28, 2008

JChemPaint for Bioclipse2

Today Ola, Jonathan and I have a mini-hack session on getting JChemPaint support ported from Bioclipse1 to Bioclipse2. And, we made some progress:

I'm sure there is still a lot to do, but this is promising... :)

Oh, and BTW, this is based on the JChemPaint 2.3 / CDK 1.0.2 branch, in case you are interested in those details.

3 comments:

  1. Hi Egon,

    I also noticed the SD-file editor in the bioclipse blog. This is really a very good feature. Being at a compound vendor I'm sending around and receiving a lot of SD-files (when a proprietary database file is not an option). However, not everybody had software installed for that and I have a hard time pointing people to the right packages. Usually I end up sending excel files with pictures :(
    If this feature will be able to read BIG SD-files in a stable way I will definitely start pointing them to BioClipse!

    Keep it up,

    Peter

    ReplyDelete
  2. Angel Herráez11:53 AM, May 07, 2008

    Peter,
    Bioclipse is an excellent tool, but using it just for viewing SD files is an overkill, in my opinion.
    For display of SD files, you may consider using Jmol.

    HTH,
    Angel

    ReplyDelete
  3. Angel, Jmol is not suitable at all for 2D display... btw, Jmol has good performance, but does it scale to SD files with 1M compounds? That's the goal of this Bioclipse work.

    ReplyDelete