Smiles from CAS numbers

[Kevin Lawson]

Hi

 

I have updated LICSS v2.2 to allow the user to use the CIR Web service (instead of OPSIN) when converting Names to Smiles.  This means, for example, that LICSS can now convert many CAS numbers to Smiles.  If you want to try this feature, download and re-run LICSS-2.2-FullInstaller.exe from the project site then update any existing spreadsheets by just selecting the workbook (not sheet or chart) when running the enabling program.  You will see the new feature when you run 'Names to Smiles'

 

As always, any feedback most welcome.  I introduced this functionality at the request of Jonathan Baell: Jonathan - you might like to join the LICSS user group and provide feedback/comments to all?

 

Best wishes

Kevin

[JBLF]

Hi Kevin  -finally got around to having a look at this.

 

Really nice. The best thing so far we have found as potential laboratory inventory, substructure-searchable, for both in-house and commercial compounds, and where the latter can be retrieved using a CAS number...ie.minimizing human error. We were after something simple to use, flat (2D) with data always transferrable and this looks to do the job, as well as being affordable (infinitely!) and having other chemoinformatics functionalities to boot.

 

Regards

 

Jonathan

[Simon Teague]

At a large pharma a long time ago I incorporated precalculated properties into the stockroom search functionality. It allowed people to ask a question like 'what secondary amines do we have in the stores with logD <2 and another acceptor? Quite useful if you have an acid in hand and an idea what logP you want to finish up with (I know they are not quite additive but it is close enough). It encouraged people to think like medicinal chemists - structure and property. Later we also resorted our store so all the primary amines are on one shelf, all the alcohols on another, all the reagents for a Misonubu on one shelf, all the stuff from Suzuki on another. It increased productivity X3. Practical solutions for practical people like chemists (before it was all outsourced)

Looks like you are going going the right way and Kevin has made all our lives so much easier (in early 1990's it was a complete pain and expensive as well).