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visualization of molecules from SMILES strings in a JMP data table

bassplayer

Community Trekker

Joined:

Jun 23, 2011

Paula Kitts (Astra Zeneca) gave a presentation (I have the PPT file) in which there was demonstrated the capability of using JSL to read a JMP data table containing SMILES strings (string representation of small molecule) and then draw (visualize) the molecule as one hovers over the data point in a JMP graph display.

Does anyone have this JSL, or know how it works, or have contact information for Paula Kitts? I have tried to contact her with no success.

Thank you.

Jim Metz
Abbott Laboratories
847-936-0441
James.Metz@Abbott.com
2 REPLIES
Hi Jim

I see you didn't get an answer to this. If you still need the code for this, let me know - somewhere on my hard drive I have an example of using the SMILES molecule viewer from within JMP
bassplayer

Community Trekker

Joined:

Jun 23, 2011

Hello.

Yes, I am still interested in code that would allow me to generate a 2D representation of a small molecule given a SMILES string in a JMP data table.  Hopefully the program generates the

structure in a performant, dynamic manner and is integrated into the JMP interface and is not separate sofware (which I already have).

We are currently using other software tools to perform a similar function, but I think it would be important to explore this capability in JMP, as well as understanding various advantages and

disadvantages.

Thank you.

Jim Metz

Abbott Laboratories

USA

847-936-0441

James.Metz@Abbott.com