How to format the formula for the cdx?

Hi，i want to format the formula for the CDX in jchem，but i can not  find the parameter for the methods toFormat，how can i do？Thanks!

Hi,

I moved this topic to the appropriate forum section. My colleagues will answer soon.

 

Best regards,

Szabolcs

Hi,

currently the cdx format does not support any export parameter. We are planning to implement several parameters, have you any suggestions, or just interested in the possibilites?

About the cdx format capabilities in marvin you can find information in this page: CDX format

Best regards,
Istvan

Well, if you would like to get the chemical formula of a molecule you might call the getFormula function of the ElementalAnalyserPlugin class or call directly the formula function of the ElementalAnalyser class. Is that what you were looking for?

Gyuri wrote:

Well, if you would like to get the chemical formula of a molecule you might call the getFormula function of the ElementalAnalyserPlugin class or call directly the formula function of the ElementalAnalyser class. Is that what you were looking for?

Thanks for your help ,I want to implement the function：when I get a molecular， I can format it to an image，and save it as an image ，I want to format it to ‘CDX’，and save it as a file。

In the version 5.3，I can find this function in Marvin。when will I  use this function in jchem？ 

Thanks！

So your input would be a chemical formula string like "C7H6O2", or am I mistaken?

Hi,

Just a note: In Marvin&JChem, CDX format refers to the native sketch format of ChemDraw (http://www.cambridgesoft.com/services/documentation/sdk/chemdraw/cdx/General.htm), so it is not an image format.

Documentation: https://www.chemaxon.com/marvin/help/formats/cdx-doc.html

Akos

akospapp wrote:

Hi, Just a note: In Marvin&JChem, CDX format refers to the native sketch format of ChemDraw (http://www.cambridgesoft.com/services/documentation/sdk/chemdraw/cdx/General.htm), so it is not an image format. Documentation: https://www.chemaxon.com/marvin/help/formats/cdx-doc.html Akos

Sorry,I did not descripte it clearly.I draw  a reaction in Marvwn Applet,click the button,save the reaction into databae, and at the same time ,I want to get a file whose type is  'cdx'. Do i descripte it clearly?

Did you mean that I must install ChemDraw in my computer?

Thanks!

No, unfortunately, this topic is not clear at all...

This is how I understand this now; if it is not correct, please describe it in more detail:

You want to integrate Marvin applet into your system, and you want to have a button, which besides transferring the molecule structure into the database, saves it in CDX format at the same time.

We have many example implementations for applets. Please read them through, and you might find one which is appropriate for your needs:

https://www.chemaxon.com/marvin/examples/applets/sketch/index.html

https://www.chemaxon.com/marvin/examples/applets/view/index.html

Best regards,

Akos

Thanks for your answer。I find that there is no method can be used in api.Thanks.

You can use JMSketch.getMol(String fmt) method to retrieve the structure from the applet.

It returns with a String. Since CDX is a binary format, it has to be encoded in base64 to be able to get the CDX stream from the applet. To do that, call the getMol method with "base64:cdx" parameter:

if(document.msketch != null) {
    var s = document.msketch.getMol("base64:cdx");
}

Please see the documentation of Base64 format: https://www.chemaxon.com/marvin/help/formats/base64-doc.html