#184 0,0,0 coordinates in single atom molecule

Needs_Review
closed
master (162)
5
2012-10-28
2010-04-14
Stefan Kuhn
No

I made sure the MDLV2000Reader considers 0,0,0 coordinates in files with a single atom as 2d and 3d coordinates. The MDLReader does not handle the 0,0,0 case explicitly, so I just added a test for 2d. It might be better to have uniforma handling, but I will file a bug report for that.
The bug mentioned bug was 2942196

Discussion

  • Egon Willighagen

    Stefan, the patch does not apply to master. Can you please update it.

    $ git am -3 0222-I-made-sure-the-MDLV2000Reader-considers-0-0-0-coord.patch
    Applying: I made sure the MDLV2000Reader considers 0,0,0 coordinates in files with a single atom as 2d and 3d coordinates. The MDLReader does not handle the 0,0,0 case explicitly, so I just added a test for 2d. It might be better to have uniforma handling, but I will file a bug report for that.
    fatal: sha1 information is lacking or useless (src/main/org/openscience/cdk/io/MDLV2000Reader.java).
    Repository lacks necessary blobs to fall back on 3-way merge.
    Cannot fall back to three-way merge.
    Patch failed at 0001 I made sure the MDLV2000Reader considers 0,0,0 coordinates in files with a single atom as 2d and 3d coordinates. The MDLReader does not handle the 0,0,0 case explicitly, so I just added a test for 2d. It might be better to have uniforma handling, but I will file a bug report for that.
    When you have resolved this problem run "git am -3 --resolved".
    If you would prefer to skip this patch, instead run "git am -3 --skip".
    To restore the original branch and stop patching run "git am -3 --abort".

     
  • Rajarshi Guha

    Rajarshi Guha - 2010-05-16

    Patch applied to master and pushed

     

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