Tversky error

Hi,

We have some code which is calculating the tversky similarity between 2 structures.  It has been working in the past but version 5.3.4 gives an error.  I have extracted the code into the code snippet below:

 

		CFParameters params = new CFParameters();

		params.setLength(1024);

		params.setBondCount(7);

		params.setBitCount(4);

		params.setNormalized(true);

		ChemicalFingerprint fp1 = new ChemicalFingerprint(params);

		ChemicalFingerprint fp2 = new ChemicalFingerprint(params);

		fp1.generate(MolImporter.importMol("c1ccccc1", "smiles"));

		fp2.generate(MolImporter.importMol("c1ccncc1", "smiles"));

		

		final SimilarityCalculator sc = SimilarityCalculatorFactory.create("TVERSKY,0.5,0.5");		 		 

		final int[] query = TverskyChemaxonInlineSimilarityFunction.byte2int(fp1.toData()) ; // bitstring represented as int array.

		final int[] target = TverskyChemaxonInlineSimilarityFunction.byte2int(fp2.toData()); // bitstring represented as int array.

		sc.setQueryFingerprint(query);

		float sim = sc.getSimilarity(target);

 

The stack trace is:

java.lang.IllegalArgumentException: No enum const class chemaxon.descriptors.MetricsType.TVERSKY,0.5,0.5

	at java.lang.Enum.valueOf(Enum.java:192)

	at chemaxon.descriptors.MetricsType.valueOf(MetricsType.java:17)

	at chemaxon.descriptors.SimilarityCalculatorFactory.setMetricsType(SimilarityCalculatorFactory.java:73)

	at chemaxon.descriptors.SimilarityCalculatorFactory.(SimilarityCalculatorFactory.java:107)

	at chemaxon.descriptors.SimilarityCalculatorFactory.create(SimilarityCalculatorFactory.java:180)

	at chemaxon.descriptors.SimilarityCalculatorFactory.create(SimilarityCalculatorFactory.java:166)

	at ...

Hi Shane,

this issue is caused by the parameter line:  "TVERSKY,0.5,0.5" .

In the older versions "," was used as the field separator char as written in the apidoc.

Currently  the value at chemaxon.descriptors.SimilarityCalculatorFactory.SEPARATOR , which default is  ";"  , used for parameter field separation. The API doc will be modified accordingly in the next release.

Thank you for your report.

Adrian

Hi Adrian,

Thanks for the quick response.  Our unit tests are all passing again now :)

Cheers,

Shane