Multistep reaction storage

User 5208065412

04-02-2011 10:48:19

Is it possible to add two or more columns for reactions in IJC to store multistep reactions.

Or is there any way to store multistep reactions in IJC.


ChemAxon fa971619eb

04-02-2011 14:01:27

Only single step reactions are currently support. There are plans to support multi step, but currently its only single step.

It is possible to sketch a scheme by using Marvin Sketch's 'Insert - Arrow -> Single arrow' menu, and to generate someting that looks like a multi step reaction, but this is for visual purposes only, and it is not interpretted as a real reaction. But maybe this is sufficient?


User 5208065412

18-02-2011 05:30:14

Dear tdudgeon,

Thanks for the reply. Is it possible to store two different reaction fields in a single record in IJC? (See the image of hypothetical database). So that I can save to steps in two different reactions.


ChemAxon fa971619eb

21-02-2011 16:46:14

Hi, I think there are possibly two ways you might do this, but neither might be ideal for what you need.

1. You could create additional text columns (best to choose CLOB column type) for each step of the reaction. e.g. create two columns called step1 and step2. In the views (form or grid view) these will display as text as default, but you can change the renderer to be the structure renderer so that they dispaly as structures. However they still edit as text, so you would need to copy and past the reaction from Marvin Sketch. Also these structures would search as text. However if you were just wanting to dispaly the reaction scheme then all this might be OK.

2. You could create a child table to hold the reaction steps, and make the relationship a one-to-many relationship so that you could have one row in the table for each step. The child table could be a proper structure table (of type reactions). This way would could have the parent table that defines the overall reaction, and the child table that defines the individual steps.

Hopefully one of these might be of use.



User 5208065412

22-02-2011 05:21:39

Hi, TIm,

Thanks for the wonderful work around, especially 2 option solved my problem.

But while searching the database I have to query for single reactant/product in each step, is it possible that I can run single query on all steps stored in this way.

Many thanks


ChemAxon fa971619eb

22-02-2011 08:54:25

No, I don't think you would be able to do that. But you might be able to create a summary reaction at the parent level that summarises the steps as a single reaction. e.g. if your steps were:

A + B -> C
C + D -> E + F

Then you might try creating a summary "pseudo-reaction" that is

A + B + D -> E + F

This would let you search in all reactants and products, and in the results you could see the individual steps.