Real values for Marvin Images

#1

Hi All, 

I've been using the JChem Calculator Plugins to generate various descriptors for molecule dataset.

Some of the descriptor nodes produce results in Marvin images. Does anyone knows how can I extract their real values into tables? Maybe from the available renderers? 

Thanks in advance!

LM 

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#2

Dear LM,

If you get these results as MrvCell (Marvin Cell), they are not images and are as Marvin format.

What kind of results would like to have into tables?

Best regards,

Taka

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#3

Taka, thanks for your reply.

For instance, I use the Charge node from the Calculator Plugins. This node calculates the charge of a molecule and gives me result of MrvCell type. 

So now, what I need is to have the data values of these charges for my other process. For example, to calculate the total amount of charge belongs to a molecule. To do this, I have to extract all the charge values in a table of real values format. Any idea or method to do this?

Thanks in advance!

LM  

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#4

Dear LM,

Thank you for your reponse.

Is it acceptable that you use the Chemical Terms node?

For instance, you can use the charge(0) that returns the partial charge on atom 0 of the input molecule.

https://docs.chemaxon.com/display/chemicalterms/Functions+by+Categories#charge_functions

Best regards,

Taka

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#5

Dear Taka,

Yes! The Chemical Terms node has solved my problem :) Thank you very much.

If I may ask, how can I add multiple functions in one node, so it generates more than one functions and gives me the results in one single column? I couldn't find the syntax for that. 

Regards,

LM

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#6

Dear LM,

Unfortunately, the Chemical Terms node can output only one result, even though we use multiple functions.
For instance, the minimum of the partial charge values on atoms 7, 8 and 9 (0-based) of the input molecule: "min(charge(7), charge(8), charge(9))".
Therefore, we should use loop in the workflow.

Could you please confirm the attached example workflow?

Thank you for your kindly understanding.

Best regards,
Taka

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#7

Dear Taka, 

Yes I can see how you do it using the loop and I am definitely happy with it!

Thanks again for helping out. Now I have one month left before my evaluation license expired ;)

Thank you very much!

Regards,

LM

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