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Bad SMILES are marked with an empty molecule and property. This mirro… #139

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@johnmay johnmay commented Aug 2, 2015

…rs behaviour of the IteratingSMILESReader.

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egonw commented Aug 2, 2015

John, Travis fails because of too much output during the testing phase... I am a bit puzzled as to why, as this did not seem to be a problem when run on my copy... but I will turn one debug info output and then look at this bugfix...

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egonw commented Aug 2, 2015

OK, I think I found the reason :) (See commit on master)

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egonw commented Aug 2, 2015

@johnmay OK, your patches changes the API according to a now broken test: SMILESReaderTest.testReadingSmiFile_2() which expects that if there was no name defined in the file, no property is set. Your code now sets it, but as an empty string, causing this fail:

java.lang.AssertionError: expected null, but was:<>
        at org.junit.Assert.fail(Assert.java:88)
        at org.junit.Assert.failNotNull(Assert.java:664)
        at org.junit.Assert.assertNull(Assert.java:646)
        at org.junit.Assert.assertNull(Assert.java:656)
        at org.openscience.cdk.io.SMILESReaderTest.testReadingSmiFile_2(SMILESReaderTest.java:101)

Can you let me know as release manager, what you opt for? Update patch and keep behavior, or keep this patch and change the behavior?

Otherwise looks good.

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johnmay commented Aug 2, 2015

Hmm I'll update to existing - i'm guessing it's quite rare to have some entries with and without names (e.g. normally either all have names or none) so null makes sense.

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egonw commented Aug 2, 2015

Applied and pushed.

@egonw egonw closed this Aug 2, 2015
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johnmay commented Aug 2, 2015

travis++, Noel had previously showed me it on OB - good to see it's use.

@johnmay johnmay deleted the patch/SMILESReaderErrorHandling branch September 6, 2015 17:46
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2 participants