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Sunday, April 27, 2014

Changes in CDK 1.6 #3: Constructors that now require a builder

The advantage of the builders in the CDK is that code can be independent of data class implementations (and we have three of them in CDK 1.6, at this moment). Over the past years more and more code started using the approach, but that does involve that more and more class constructors take a IChemObjectBuilder. CDK 1.6 has two more constructors that now take a builder.

DescriptorEngine
The DescriptorEngine constructor is changed to now take a IChemObjectBuilder which is needed to initialize descriptor instances.

SMARTSQueryTool
The second constructor that now needs a IChemObjectBuilder is that of the SMARTSQueryTool. Here it is passed on to the SMARTSParser which needs it for its data structure for the matching.

Earlier posts in this series: