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JMP Add-In to Visualise Molecular SMILES Strings
ian_jmp
Staff ian_jmp
Staff
Created: Jun 16, 2014 06:43 AM  |  Last Modified: Nov 8, 2021 09:53 AM
SMILES Visualizer.jmpaddin
SMILES Examples.jmp

A SMILES string is a textual representation of a molecular structure:

MikeD_Anderson_3-1636382922773.png

 

After assigning column roles:

MikeD_Anderson_0-1636382127490.png

 

this add-in allows you to see a picture of the chemical structure(s) associated with any selected row(s) in the table (no matter how those rows were selected). The add-in has options to store the structures in a report window,

MikeD_Anderson_2-1636382514242.png

 

or in the data table itself for use as markers or in hover windows (perplexed puppies are automatically substituted when a structure can't be found). 

MikeD_Anderson_1-1636382421067.png

 

The add-in was originally written by Ian Cox, Graeme Robb of Astra Zeneca, and Russ Wolfinger of JMP, so thanks are due to them.  The Add-in is currently maintained by Mike Anderson of JMP (questions, feedback, or feature ideas should go to him). 

 

V2 Released 08Nov2020

- Uses the NIH PubChem REST API to pull 2D or 3D structures for a SMILES reference.  

- Updated code base to take advantage of Expression Columns and other new JSL structures. 

- Added perplexed puppies

- Added support for MacOS