combinatorial products in Reactor

Could you please help us in getting combinatorial products when we run the following program.





jchem/examples/reactor/jsp/react.jsp





thanks,


usha

Select "combinatorial" mode in the Mode combo of the second page of the JSP application (Set Reactants).





Please note, that this JSP application is for demonstration purposes only, and the number of generated products are quite limited. I propose to use the command line tool with the -m comb parameter. For example:

Code:

react acid-halides.smiles nucleophiles.smiles -r acid-halide+nucleophile.rdf -m comb -o products.smiles -x 1

-m comb: combinatorial mode


-x 1: generate the first product of the scheme only, no HCl





(A new, powerful desktop GUI for the Reactor tool is under development and will be released soon. It is in early alpha stage at the moment, but working.)

We found two examples of the reactor.





1. A simple JSP example


2. JSP example.





In the former one it produces only one product. In the latter one it produces combinatorial products.





We are trying to build an application for our academic database.


In this we tried to use the simple JSP example to input reactants and reaction in one page.But we would like to have combinatorial products. Could you please suggest a way to change the program to produce combinatorial products.





Or could you please send us the alpha version of the GUI for reactor.





We would highly appreciate your help





Thanks,


Usha

I sent you a link to the latest development version of the desktop Reactor GUI. Use it with care, since it has not been finished yet. I hope, that it helps. Please give us some feedback about your experience with it, comments, proposals.