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Tolerant v2000 reader #380

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oliverhorlacher
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Updated readMDLCoordinate to only call Double.parseDouble if there is no decimal in the number. And added more tests with improperly formatted mol files.

Added logging to MDLWriter so that a log message is generated if a property cannot be written because it is not a primitive.

Horlacher, Oliver added 5 commits September 7, 2017 10:49
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johnmay commented Oct 28, 2017

Ek, what molfiles are you looking at with integral coordinates?

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johnmay commented Oct 28, 2017

BTW in future, just use

mvn install -fn (fail never) to run all tests and get the status. Why are those tests failing? Was it the silly Java version XML validation thing?

@johnmay johnmay merged commit 6bb9541 into cdk:master Dec 10, 2017
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johnmay commented Dec 10, 2017

Thanks, sorry forgot to merge this. Interestingly on the SDFWriter maybe it should right objects that have implemented toString(), not too bad to test with reflection.

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2 participants