Re: [Cdk-devel] FYI: layout disconnected structures in 1 AtomContainer

[John M. <joh...@gm...>]

> If the suggestion is for the SMILES parser to return AtomContainerSet instead of a single molecule, I believe it is not the right approach. It might be useful for visualisation purposes, but not for calculations (yes, there are prediction algorithms who take a 'disconnected' salt). 

+1

This was my worry. It's great for layouting but other algorithms you need to spend time 'repacking' the individual containers.  

J