SMILEs in Excel

Groups Cheminformatics
1

Hello,

I am fairly new to knime, but I have been working on it for a few weeks now. My boss wanted me to work on this while he was gone, but I am out of ideas.

I am trying to figure out how to take a picture of a molecule, specifically a SMILE, and put it into excel. I can put the text in easily, but the person I'm doing this for would prefer to see the molecules, not the text. 

I have tried to find similar issues to this on these forums, but I either cannot understand how they are doing it or the data seems out of date. I currently have the information being written through Data to Report node, however that does not get the images to excel and I don't know where to procceed from here. I can open the report via excel, but the images don't transfer.

 

Mind

2

Hi,

to convert smiles into pictures requires a plugin, in excel. Knime itself cannot export pictures into excel.  

smiles into pictures in excel can be achieved using a marvin plugin or an accelrys isentris plugin which are both commercial offerings. There may be other vendor plugins which I don't know of, but I'm certainly not aware of any free offerings.

 

knime can of course convert smiles into pictures to other formats however via the report designer such as to PDFs, and Ms word.

simon.

3

Edited to remove while I rethink the information presented.

4

An answer to this question can be found here: Images in Excel