wishlist to expose CDK structure generation code in the package

[egonw]

See this post on cdk-user: https://sourceforge.net/p/cdk/mailman/message/36278438/

[rajarshi]

It'd be straight forward to wrap, preferably using a generator. I didn't think anybody actually used the structure generator code

[schymane]

I can back-up Lee/Egon’s interest … there is growing demand for this for sure, it would be great to be able to access it in R. Thanks!

[zachcp]

Lee had emailed me directly and I had told him that we can wrap/use anything that is in CDK. However, what I thought the CDK devs might be able to help with is approaching his problem from within CDK (I am unfamiliar with that module and its usage). Once the logic is understood in java-land, R wrapping should be relatively straightforward requiring only the normal fighting a bit against rJava :)

[rajarshi]

I assume the discussion is referring to https://cdk.github.io/cdk/2.0/docs/api/org/openscience/cdk/structgen/RandomGenerator.html

Seems straightforward to wrap in an iterator. But it looks like the key thing is an acceptance function. Does anybody know of any examples?

[egonw]

ping @steinbeck