pick a primary compound for each descriptor

girke-lab / ChemmineR-git-svn-bridge

This is defunct, now replaced with https://github.com/girke-lab/ChemmineR

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pick a primary compound for each descriptor #2

Closed khoran closed 10 years ago

khoran commented 10 years ago

Now that we can have many compounds for each descriptor, we need a way to pick one compound to represent this descriptor in cases where only one compound is desired. Initially this will just be chosen randomly. Ideally, the primary compound should some how be the "simplest".

khoran commented 10 years ago

added forestSizePriorities function to rank compounds based on how many disconnected trees they contain.