On Wed, Mar 14, 2012 at 11:52 AM, JP <[email protected]> wrote: > Ok - so just for my education - the lesson here is that even if you > explicitly define Hs (in a MolFromSmiles manner, C[NH]C ), the hydrogens are > not represented in the underlying graph. > Correct? And this is why I do not see H as a neighbour of N. > > Only when we do AddHs are the H actually represented.
Correct, if you AddHs() or read in a molecule that already has Hs (without removing them). -greg ------------------------------------------------------------------------------ Virtualization & Cloud Management Using Capacity Planning Cloud computing makes use of virtualization - but cloud computing also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
