#792 Added recognition of MOPAC 2007, 2009 and 2012 output files.

Accepted
closed
nobody
None
master
1
2014-08-05
2014-08-01
No

Hi,
I have added recognition of MOPAC 2007, 2009 and 2012 output files to the cdk-ioformats module simply by using the MOPAC2002Format.java and MOPAC2002FormatTest.java files as a template.

I hope that this patch can make it into the next release.

Cheers,
Oliver

see at: https://github.com/cdk/cdk/pull/36
or: https://github.com/ostueker/cdk/tree/mopacFormats

Discussion

  • John May

    John May - 2014-08-04

    Hi Oliver,

    Thanks for the patch. I’ve left some comments on the commit. Could you amend/add the following and I’ll pull it into master.

    1. Copyright needs updating
    2. Unit test for each matches implementation
    3. Cleaner ‘matches()’ method [optional]

    Thanks,
    John

     
  • John May

    John May - 2014-08-05
    • status: open --> closed
     
  • John May

    John May - 2014-08-05

    Applied and pushed.

     
  • John May

    John May - 2014-08-05
    • Group: Needs_Review --> Accepted
     

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