Saving a freshly drawn reaction as MDL RXN complains about extra molecules in a dialog. When you save the file as CML(React) you will see it has an empty IAtomContainer, not part of the IReaction.
To reproduce:
start a new JCP
draw two benzene rings
right click on the left one, select Reaction, then "Make reactant in new Reaction"
right click on the right benzene, select Reaction, then "Make product in existing Reaction"
File -> Save As
select the MDL RXN format, give a file name, and click "Save"
You then get a dialog complaining about an atom container not part of the reaction. I guess this is an IAtomContainer that was left behind from the Controller.
Expected behavior: the Save method removes empty atom containers before even thinking of serialization.
Saving a freshly drawn reaction as MDL RXN complains about extra molecules in a dialog. When you save the file as CML(React) you will see it has an empty IAtomContainer, not part of the IReaction.
To reproduce:
You then get a dialog complaining about an atom container not part of the reaction. I guess this is an IAtomContainer that was left behind from the Controller.
Expected behavior: the Save method removes empty atom containers before even thinking of serialization.