Reaction Search using JChem Base

Hi,

I'm trying to implement reaction search using jchem base. We have started with basic testing of functionality.

We imported some of the reactions (.mrv files) in reaction table using JChem Manager and were successfully able to search reaction using JChem Search API.

Now, we wanted to upload the reactions schemes (.mrv files) into the reaction database  using JChem Base APIs, which API should we use to upload these reactions into the reaction tables?

For structures upload, we have used UpdateHandler API, can this API be used to upload reaction schemes also?

Also, we wanted to determine the reactants and products from the reaction schemes, would it be possible to do so using JChem Base API, if yes, then which API can we refer to do this?

 

Thanks,

Anurag

Hi Anurag,

Now, we wanted to upload the reactions
schemes (.mrv files) into the reaction database  using JChem Base APIs,
which API should we use to upload these reactions into the reaction
tables?

For structures upload, we have used UpdateHandler API, can this API be used to upload reaction schemes also?

 

Yes, UpdateHandler is OK. See the Developers Guide for more details:

http://www.chemaxon.com/jchem/doc/dev/modify/index.html

http://www.chemaxon.com/jchem/doc/dev/import_export/index.html

 

Also, we wanted to determine the reactants and products from the
reaction schemes, would it be possible to do so using JChem Base API, if
yes, then which API can we refer to do this?

 

JChem Base does not not separate reaction components, but it is possible to do so from the Marvin API. (It is also part of the JChem API.) Please see the
following class and methods:


http://www.chemaxon.com/marvin/help/developer/beans/api/chemaxon/struc/RxnMolecule.html />
http://www.chemaxon.com/marvin/help/developer/beans/api/chemaxon/struc/RxnMolecule.html#getAgents()

http://www.chemaxon.com/marvin/help/developer/beans/api/chemaxon/struc/RxnMolecule.html#getReactants()

http://www.chemaxon.com/marvin/help/developer/beans/api/chemaxon/struc/RxnMolecule.html#getProducts()

 

Best regards,

Szabolcs

 

Thanks for your quick reply.

 

Thanks & Regards,

Anurag