Hi CDK-Users,
I am wondering if anyone has a suggestion on the best way to
combinatorially expand R groups.
Lets say that I have three R groups and three possibilities for each group.
What would be the best way to generate all 27 of the compounds? I can
imagine it would be possible to use string replacement in SMILES but that
seems a bit brittle. Is there a way to do PseudoAtom substitution with
CDK itself? I'm asking here before poking around the API in the hopes that
this is an easy problem that is already solved.
Thanks,
zach cp
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