[Joelib-help] TestSmarts

[Dave R. <roe...@tc...>]

First, thanks for the new release.

I've been experimenting with TestSmarts.java, using trans_butene.mol and
cis_butene.mol in .../build/resources/smartsEvaluation/.  It seems to be
doing the exact opposite of what I'd expect:

    trans_butene.mol(C\C=C\C) 
      debugging output says "C\C=C/C trans-butene"
      TestSmarts trans_butene.mol C\\C=C/C                matches
                 trans_butene.mol C/C=C\\C                matches
                 trans_butene.mol C\\C=C\\C               doesn't match
                 trans_butene.mol C/C=C/C                 doesn't match
    cis_butene.mol(C\C=C/C)
      debugging output says "C\C=C\C cis-butene"
      TestSmarts cis_butene.mol C\\C=C/C                  doesn't match
                 cis_butene.mol C/C=C\\C                  doesn't match
                 cis_butene.mol C\\C=C\\C                 matches
                 cis_butene.mol C/C=C/C                   doesn't match *

    * There's a note about this in evaluation.txt
    
Notice the debugging output from the println on line 146 of TestSmarts.java.

-- 
Dave Roe		roe...@tc...