Just wanted to capture the suggestions from the UGM meeting tutorial on friday whether it will be possible to have additional improvements to the Marvin Sketcher;
- Ability to draw multiple structures into the sketcher node which are stored as a list, such that the enter into KNIME on separate rows each. Ideally the structures are drawn one at a time in the sketcher and added into a list, so the user can control the order they appear, rather than drawing all structures together on one canvas.
- Ability to have a selected atom in the molecule, and this selected atom flag is then carried forward into subsequent nodes. This feature can become very powerful when nodes take advantage of this functionality where you can calculate charges, pKa etc on the selected atom.