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#125 MDLV2000Reader reading/MDLWriter writing valencies

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closed
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5
2012-10-08
2009-10-27
Stefan Kuhn
No

it seems there are mol files with short atom lines. Although the mdl
spec does not say that fields are optional or so, I think we should
support this. So I made valence reading optional (see bug #288324)

Discussion

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  • Stefan, what does a full example file look like?

     
  • Stefan Kuhn
    Stefan Kuhn
    2009-10-28

    Attached an exmple. Marvin reads this, btw, so it seems to be common.

     
  • Review report:

    Did you also have a patch for the unit test?

    CDK IO has a mechanism for STRICT and RELAXED. The condition you describe is the RELAXED reading, where the files are not read to the letter of the specification... I suggest to code throws an exception when the information is missing and in STRICT mode.

     
  • Stefan Kuhn
    Stefan Kuhn
    2009-11-23

    The MDLV2000Reader does now read valencies, the MDLWriter writes them. There are tests for both. Also, the valencies are only tried in STRICT mode, else there may be short lines (see glycine-short-line.mdl example). Commits in cdk git repostory (http://www.ebi.ac.uk/steinbeck-srv/git/cdk/) are 01d9576bff0a7bc9d064f586ccad303a0380d484, 29e2293996a0191f4c6a2c30d0198c020c534bff, 6a13391dbab5d49c52ae06e63b8f6103679aac95
    We tried squashing these, but got errors

     
  • I support this and most other file readers do :-)
    Any chance that this gets tested and applied? I'm hesitant to do it inhouse.

     
  • Stefan, can you attach an example file?

     
  • Stefan Kuhn
    Stefan Kuhn
    2010-01-20

    An example is src/test/data.mdl/glycine-short-line.mdl

     
  • Stefan Kuhn
    Stefan Kuhn
    2010-01-20

     
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