marvin.ImageExporter.rxnToDataUrl

Hi everyone,

 

I want to show images of chemical reactions from rxn data format stored in a DB. Thus, based on your examples of scripts, I need the equivalent function of molToDataUrl but for reactions : rxnDataToUrl.

Is this function exist?

Or is an other way exist to show reactions images whitout using a marvinSketcherInstance?

 

Thanks,

 

Lionel

Hello Lionel,

i suggest you to convert the molecule to MRV with our molconvert webservices and use the mrv to dataurl function. The latest version's API is available here: https://marvinjs-demo.chemaxon.com/latest/jsdoc.html

 

Regards

 

Janos Papdeak

Hello Janos,

I am sorry but I do not understand which javascript function I have to use to convert rxn into mrv data. In jsdoc.html I do not find any "marvin.molconverter()" like function.

Regards,

 

Lionel

Dear Lionel,

it is because those functions are not available through our API, but you can use out web services directly. To get some hint about the available functions, please see: https://restdemo.chemaxon.com/apidocs/#stringMolExport

regards,

 

Janos

As my colleague mentioned, our ImageExporter API accepts only MDL molfile and MRV strings.

Marvin JS API does not provide any converter function among various chemical file formats.

To convert RXN to MRV, you need some extra code in your application. You can do it both on client or on server side:

- server side solution - insert the converter logic into your backend code:transform RXN source to MRV with the help of Marvin Beans API before you send it to the client.

http://www.chemaxon.com/marvin/help/developer/beans/api/chemaxon/formats/MolConverter.html

- client side solution: insert an extra hook into your client side JavaScript code: send the RXN source to the JChem WS to convert it to MRV. I guess that the Simple Format Conversion service can be ideal for you:

https://restdemo.chemaxon.com/apidocs/#stringMolExport

After you got the MRV source, you can already use the marvin.ImageExporter.mrvToDataUrl function of Marvin JS API to create image data uri from MRV.

https://marvinjs-demo.chemaxon.com/latest/jsdoc.html

Janos, Tamas,

Thanks for your replies.

As in the server side solution it seems that the input data should be in a file, I prefer to test the second solution on the client side where it seems I can use variables for rxn data.

I tried solution 2 with the following code:

$.ajax({


type: "POST",


url: :"http://srvmodel/webservices2/rest-v0/util/calculate/molExport",


data: JSON.stringify({


"structure": "CCCCC",


"inputFormat": "rxn",


"parameters": "mrv"


}),


contentType: "application/json",


dataType: "json"


}).done(function(data){alert(data);}).fail(function(){alert("ERROR");});

In all cases (even with the stringMolExport webservice, I obtain the alert "ERROR".

Do I have an error in my code?

Regards,

Lionel

Up.

I am bugging with the use of the webservices through javascript. Can you say me if the code is ok?

thansk in advance,

Lionel

Please, see the following example:

https://marvinjs-demo.chemaxon.com/6.2/examples/example-molconvert.html

It demonstrates how to use MolConvert WS via Ajax and how to pass its result to the sketcher.

In your code sniplet, the input format is wrong. Meanwhile the input string is a SMILES, you specified input format as "rxn" (instead of "smiles").

In your JSON response data, you can refer the molecule source like this:

data['structure']

Tamas,

Thanks for your help. It work perfectly!

Lionel