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How can I calculate molecular descriptors using different versions of the CDK library??

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How can I calculate molecular descriptors using different versions of the CDK library??

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1 answer

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jeliazkova.nina [ Editor ] from София, България

Normally, by setting the Java CLASSPATH to the relevant CDK jar.


This could be done 

1)Manually (download the jar, set the classpath, run calculations)

2)Using project management system, which does the same for you. Examples how to load different CDK versions with Apache Maven  http://ideaconsult.github.com/examples-cdk/

3)Use an OSGI framework, where OSGI bundles allow loading several versions of the same classes simultaneously.





NN comments
villuruusmann
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Could you please be more specific with your question – do you need to substitute different CDK versions during compile time or run time?


Nina’s suggestions apply to compile time substitution.


If you want to achieve run time substitution then you need to be more clever than that. The fact is that you can’t have different versions of the same class (as identified by its fully qualified name) inside the same JVM instance. You could either (1) start multiple JVM instances and load different CDK versions into every one of them or (2) change the class names by inserting some version information into them (eg. have classes org.openscience.cdk.ver133.qsar.SomeDescriptor and org.openscience.cdk.ver149.qsar.SomeDescriptor in parallel).

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