#1341 CML hydrogenCount

master
closed
nobody
None
9
2014-07-22
2014-05-06
John May
No

The CML hydrogen count is the total number of hydrogens and not just the labelled implicit hydrogen count. The CML writer correctly specifies this by the CML reader assigns the hydrogen count as implicit without checking for explicit atoms. Example of test case: '[H][CH2][H]'

Discussion

  • John May

    John May - 2014-07-21
    • Description has changed:

    Diff:

    --- old
    +++ new
    @@ -1,2 +1,2 @@
    -The CML hydrogen count is the total number of hydrogens and not just the labelled implicit hydrogen count. The CML writer correctly specifies this by the CML reader assigns the hydrogen count as implict without checking for explicit atoms. Example of test case: '[H][CH2][H]'
    +The CML hydrogen count is the total number of hydrogens and not just the labelled implicit hydrogen count. The CML writer correctly specifies this by the CML reader assigns the hydrogen count as implicit without checking for explicit atoms. Example of test case: '[H][CH2][H]'
    
    • Priority: 1 --> 9
     
  • John May

    John May - 2014-07-21

    This is important if you read/write CML with the CDK.

     
  • John May

    John May - 2014-07-21
    • Group: cdk-1.0.x --> master
     
  • John May

    John May - 2014-07-22
    • status: open --> closed