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Jun 23, 2011

JMP Add-In to Visualise Molecular SMILES Strings

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


After assigning column roles:


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). Note that it uses a web service to retrieve the JPEG images displayed, so an internet connection is required.


The add-in was largely written by Graeme Robb of Astra Zeneca and Russ Wolfinger of SAS, so thanks are due to them both.


Unfortunately, DAYLIGHT Chemical Information Systems Inc:

no longer provide the free web service that this add-in used, so it's no longer of much interest.

However, if you license their server, and would like an updated version of the add-in that uses the expression column facility new in JMP 12 to persist the images in the JMP table, please send me email.