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#369 Multi-conformer sd file reading not working

v11
closed-fixed
Bob Hanson
File Input/Output (108)
5
2006-10-22
2006-10-22
David Evans
No

When reading in multi-structure SD files, only
one structure is stored. So it is not possible
to use SD files for multiple-frame work.
XYZ files work OK.

Attached is an example multi sdf file which
has three frames. (The frames are identical in this case,
but it's just an example).

This bug applies to v 10.9.80 and all previous
versions which I have tried.

Thanks,

Dave

Discussion

  • David Evans

    David Evans - 2006-10-22

    example multi SD file

     
    all.sdf

  • Bob Hanson

    Bob Hanson - 2006-10-22
    • milestone: 632927 --> v11
    • assigned_to: migueljmol --> hansonr
    • status: open --> closed-fixed
     

  • Bob Hanson

    Bob Hanson - 2006-10-22

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    Thanks for that file; we hadn't seen these before.

    This is done.

    Note that you can selectively add a specific model of the
    set. For example:

    load myfile.sdf 3

    loads just the third model of the set contained in myfile.sdf

     

  • David Evans

    David Evans - 2006-10-23

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    user_id=1627085

    Thank you!

    I've also tested 10.9.82 on some real-life examples of
    multi SD files and it works fine.

     

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