#193 HOSECodeGenerator incorrectly uses hydrogen count?

closed
5
2012-10-08
2004-04-09
No

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.

Discussion

  • Stefan Kuhn

    Stefan Kuhn - 2004-04-14

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

     
  • Egon Willighagen

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    user_id=25678

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

     

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