#520 Ensures molecule formula includes implicit hydrogens

Needs_Review
closed
cdk-1.4.x (181)
5
2012-10-28
2012-06-25
Rajarshi Guha
No

Discussion

  • Rajarshi Guha
    Rajarshi Guha
    2012-06-25

    Can you ensure that tis gets into master as well

     
  • Rajarshi, can you please add a unit test?

     
  • Sorry! (Bad diff client)

     
  • Rajarshi,

    you have this line:

    //This statement fails

    But that one will obviously not fail after your fix. Can you either remove that line, or clarify?

    Something like:

    // The next lines fails when implicit hydrogens are not taken into account

    ?

     
  • Rajarshi Guha
    Rajarshi Guha
    2012-06-25

    Removed the old patch and provided an updated one

     
  • OK, pushed to cdk-1.4.x.

    I'm slightly worried about the API change, but the JavaDoc does say it even expects implicit hydrogens, so it seems to even fix that.