Monday, 15 April 2013

Talk on Universal SMILES at New Orleans ACS

Early on Wednesday I presented my recent paper on Universal SMILES at the New Orleans ACS. This is a canonical SMILES string that uses the InChI canonical labels. Usually I tell the audience that the slides will be made available, but this time there was someone in the audience who was standing up every so often and taking photos; I thought this was so awesome I said nothing.

Anyway, here are the slides. They are very wordy, partly because I used up all my visualisation skills fiddling around with the other formal talk I was giving (appearing soon on the NextMove blog), and partly because I was aware that for web readers a picture of a donkey surfing might not spell out how to create canonical SMILES quite as well as traditional bulletpoints.


Universal (and Inchified) SMILES are available right now in Open Babel. Rumour has it that the CDK and RDKit are considering supporting Universal SMILES. If you use these or any other toolkits, and think that having support for Universal SMILES would be nothing short of paradigm-shifting awesome, ask them to add support.

2 comments:

John Overington said...

You should have informed ACS of the unauthorised taking of pictures! I refrained from my plan on capturing images of chemical structures due to the banning of photographic recording ;)

Noel O'Boyle said...

There was no need. At the end of the talk I wrestled the offending party to the ground. It was somewhat undignified but it helped eat into my 5 minutes of questions.