a long-range need

Right now, I can only draw a single reaction arrow. Everything before it is starting materials, and everything after it is products. I would like to be able to draw a multistep scheme with starting materials, arrow, intermediates, arrow, more intermediates, arrow ... products. I can imagine boxing each set of starting materials, intermediates, or products to group them and then connecting boxes with reaction arrows. Do you think this might be implemented in the future?

bobgr wrote:

Right now, I can only draw a single reaction arrow. Everything before it is starting materials, and everything after it is products. I would like to be able to draw a multistep scheme with starting materials, arrow, intermediates, arrow, more intermediates, arrow ... products. I can imagine boxing each set of starting materials, intermediates, or products to group them and then connecting boxes with reaction arrows. Do you think this might be implemented in the future?

Dear Bob,


Drawing multiple arrows will be supported in Marvin 3.5. I do not know when it will be released: it is in developing status.





But you can already try this feature in the latest Marvin alpha release:





http://www.chemaxon.hu/shared/alpha/marvin/doc/dev/example-sketch1.1.html





Although the sketcher can not handle multistep reactions, you can draw arrows as graphical objects. You can save your molecule with the inserted graphical objects in Marvin Document (MRV) format.





You can draw an arrow object in the sketcher in the following way:





1. Select Insert -> Graphics -> Line menu item from the main menu to draw a line.


2. Click on the canvas to stick the start point of the line. Move the mouse and click again to set the end point of the line.


3. Move the mouse over the drawn line and take a right mouse click to detach the line popup menu. Select Graphics Properties from the menu and set arrow head in the displayed dialog box. Finally submit changes by selecting the OK button.





Note, that these arrows are inserted by the software as graphical objects and do not modify the molecule structure - contrary to the single reaction arrow drawn with the "React" button, which defines reactants (molecules before the arrow), products (molecules after the arrow) and agents (molecules above or below the arrow) within a chemaxon.struc.RxnMolecule object.

Tamas wrote:

Although the sketcher can not handle multistep reactions, you can draw arrows as graphical objects. You can save your molecule with the inserted graphical objects in Marvin Document (MRV) format. You can draw an arrow object in the sketcher in the following way: 1. Select Insert -> Graphics -> Line menu item from the main menu to draw a line. 2. Click on the canvas to stick the start point of the line. Move the mouse and click again to set the end point of the line. 3. Move the mouse over the drawn line and take a right mouse click to detach the line popup menu. Select Graphics Properties from the menu and set arrow head in the displayed dialog box. Finally submit changes by selecting the OK button.

Hi Tamas,





The capability you describe is a good start. But for the application I am considering, the user must be able to designate unambiguously each set of compounds as the product of one particular reaction and/or the starting point for another. So the user would have to draw graphic boxes around each set of reagents and graphic arrows from each box to the next, and then our program would have to calculate the location of each molecule with respect to these graphical objects. Not impossible, but somewhat awkward. It would be more convenient if the process of drawing an arrow or a box had chemical meaning -- just like the curved electron-flow arrows now have chemical meaning, rather than just being the graphical objects that were originally intended.





Think about it.





-- Bob

bobgr wrote:

Hi Tamas, The capability you describe is a good start. But for the application I am considering, the user must be able to designate unambiguously each set of compounds as the product of one particular reaction and/or the starting point for another. So the user would have to draw graphic boxes around each set of reagents and graphic arrows from each box to the next, and then our program would have to calculate the location of each molecule with respect to these graphical objects. Not impossible, but somewhat awkward. It would be more convenient if the process of drawing an arrow or a box had chemical meaning -- just like the curved electron-flow arrows now have chemical meaning, rather than just being the graphical objects that were originally intended. Think about it. -- Bob

Dear Bob,


We will discuss that, but we probably don't have capacity for this develoment in the near future.





Tamas