#164 Support for 4 and 6 coordinate neutral platinum

Needs_Review
closed
Rajarshi Guha
cdk-1.2.x (46)
5
2012-10-28
2010-03-09
Egon Willighagen
No

Adding Pt.4 and Pt.6 to the atom type list. With unit tests.

It solves a bug report (missing atom type) sent to me via private email, but the problem is clear, I guess.

Discussion

  • Rajarshi Guha
    Rajarshi Guha
    2010-03-27

    patch fails on 1.2.x. Also I don't see the code for the unit test

    Applying: Added four and six coordinate neutral platinum atom types
    error: org/openscience/cdk/atomtype/CDKAtomTypeMatcher.java: does not exist in index
    error: org/openscience/cdk/dict/data/cdk-atom-types.owl: does not exist in index
    Patch failed at 0001.

     
  • Mmm... sorry about that. I'm looking into it.

     
  • OK, the unit tests should be there:

    Added four and six coordinate neutral platinum atom types
    

    .../cdk/atomtype/CDKAtomTypeMatcher.java | 10 +++++++
    .../openscience/cdk/dict/data/cdk-atom-types.owl | 16 +++++++++++-
    .../cdk/atomtype/CDKAtomTypeMatcherSMILESTest.java | 15 +++++++++++
    .../cdk/atomtype/CDKAtomTypeMatcherTest.java | 26 ++++++++++++++++++++
    4 files changed, 66 insertions(+), 1 deletions(-)

    Last two files... the patch was made against master... I thought I had backported it... apparently not properly... will upload a new one shortly...

     
  • Rajarshi, sorry for the inconvenience... please try the new one.

     
  • Rajarshi Guha
    Rajarshi Guha
    2010-03-28

    Looks good. Applied and pushed