Include SMILES and IUPAC name in System
There is an increasing need to enhance the representation of some materials beyond inorganic compounds. The minimum thing we should try to add to System
is a quantity to store the SMILES
and the iupac_name
. Other potential quantities can some of the content that we already have in our Substance class.
Later on, we can think on how we can derive additional quantities on the fly with SMILES. Some code that might be useful for that task is this from @g-kevinjablonka.
Interested people, thumbs up if you agree on this: @hnaesstroem, @jrudz, @pizarroj, @lucamghi, @himanel1