#193 HOSECodeGenerator incorrectly uses hydrogen count?


After fixing the SMILES parser, I found a number of problems
with the HOSECodeGenerator. It seems that it is incorrectly using
the getHydrogenCount()... or maybe not. Need advice. For
testSphere1(), "C-2;=CC(//)" get no longer created in the test.
I've traced this down to line 230 in HOSECodeGenerator.java (v
1.24) where it adds the getHydrogenCount() for that atom, which
is the number of implicit hydrogens: two neighbors + 1 implicit H
is not 2, as in the above string.


  • Stefan Kuhn

    Stefan Kuhn - 2004-04-14

    Logged In: YES

    Just a comment: I got the impression the smiles generator
    uses hydrogen count as well, but I'm still working on this.

  • Egon Willighagen

    Logged In: YES

    Stefan told me that the code looked fine, and corrected
    the tests.


Log in to post a comment.

Get latest updates about Open Source Projects, Conferences and News.

Sign up for the SourceForge newsletter:

JavaScript is required for this form.

No, thanks