#27 CDK I/O Filter for ChemDraw (*.CHM) files

open
nobody
cdk.io (23)
3
2012-10-08
2004-01-31
No

I would be good if CDK have a native I/O Filter for
ChemDraw files (*.CHM) which are native from Cambridge
Soft ChemOffice and widely used on MS-windows platforms.

Discussion

  • Egon Willighagen

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    Can you send us a few ChemDraw files that we are allowed
    to put in CVS for testing? Preferably, both 2D and 3D,
    maybe even with partial charges and some other features.

     
  • Egon Willighagen

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    Don't have time any soon.

     
  • Ricardo Stefani

    Ricardo Stefani - 2004-02-28

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    Hello,

    Sorry for not uploading files. It's because I was on
    vacation and without any access to the net. I have some time
    and I'll try (but I don't promisse) to implement a CDX
    Filter (CDX is the new format of ChemDraw). If it works
    sucessfully I'll upload the files herein. Could I do That ?

     
  • Egon Willighagen

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    Sure, we very much appreciate contributed code. Please send a the
    code to the cdk-devel@ list, or introduce yourself there and mention
    your intention, then Christoph or I can add your account to the project,
    so that you will have cvs write access.

     
  • Peter Murray-Rust

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    I have written a Chemdraw reader - it works with binary
    files and is also able to extract most chemdraw files from
    Word documents (not all because the block structure is hairy
    and undocumented). I would be happy to make it available

    It supports most of the chemical objects in Chemdraw (as
    described on the public website) but does not support the
    more graphical ones (e.g. curly brackets, colours, etc.)

    The output of the program is a DOM (I use my own, but you
    could include others quite easily). The CDX format is quite
    large and complex so unless you have already done much of
    the work I'd suggest starting with what I have done.

    Note that even after parsing into a DOM the strucure of the
    molecules are not always simple (there is a node structure
    which can be recursive). The may need postprocessing - and I
    think I have created a set of stylesheets to help with this.

    The code is offered under the Artistic license but could be
    GPLed if necessary

    PeterMR

     
  • Ricardo Stefani

    Ricardo Stefani - 2004-02-28

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    So.. we can start with yours. Why reinvent the wheel ?
    Where can we find your filter ?

    Ricardo.

     
  • Nobody/Anonymous

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    mail me - i don't have your address - and I will send a zip

    it will probably take ca 2 hours to get it running. There
    may be libraries you need. But all the code should be there

    p.

     
  • Egon Willighagen

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    Peter, for any SF account you can use
    <sfaccount>@users.sf.net, so in this case:
    rstefani@users.sf.net.

    Egon

     
  • Egon Willighagen

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    Peter, is that offer of the CDX code still standing? I'm
    going to write a connection table extractor for CDK as I
    need that for that format...

    Egon

     

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