Multistep reactions: from mrv to multi rxn

Hi,

I am using MarvinJS to draw and export chemical schemes (mol or rxn) into a database (through javascript/php).

I would like to store multistep reactions in my DB, BUT if I am right, rxn format allows only one step reactions.

Thu my idea is to let the user draw multistep reactions, export it in mrv format (the only one I found compatible) and then cut/convert each step in a rxn format/data.

My goal is to be able to search the DB through the rxn data (reaction searching).

Is-it possible? Or is-there an other solution?

Thanks in advance, Lionel

Hi Lionel,

It is an interesting idea to handle multiple reactions that way. To be frank we do not have this kind of tool and I do not know any other program which can do it. I think the main problem to identify the reactant and the product in the individual steps, specially if the reactions are not consecutive. Please let me know if you find any solution, and I also keep this topic in my mind and inform you if some idea arises.

Best regards,

Efi

There is a way to do this; in fact, we have done it. You enclose each set of reactants/products in a box, and you connect the boxes with graphical arrows, as in the figure. You then use JChem methods to extract which disconnected molecules are located in each box and the sequence in which the boxes are arranged. It's not a trivial programming problem, but it's not extremely difficult, either, especially if all your users are knowledgeable chemists.

Thanks bobgr, but from now I have only the MarvinJS licence and it is not in my plan to have it for the moment.

Moreover I have a lot of sketch of multistep reactions in the classical way of drawing it, and thus it would take a lot of time to redraw all the schemes.

And my problem is also how to use the data in the DB to reconstruct the multistep reactions to obtain an image to show.

lcollia wrote:

Moreover I have a lot of sketch of multistep reactions in the classical way of drawing it, and thus it would take a lot of time to redraw all the schemes. And my problem is also how to use the data in the DB to reconstruct the multistep reactions to obtain an image to show.

I'm sure both of those problems could be solved easily using JChem methods. I've already thought of some ways to do it. But you would need to be willing to get a JChem license.

As Bob suggested JChem base can work here. You can discuss the possibilities with JChem team in their forum: https://www.chemaxon.com/forum/forum7.html 

Best regards,

Efi