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Leipzig outline and flyer

I'm leaving tomorrow for EuroCUP in Germany. I will be looking for more students for my upcoming training course in cheminformatics web development. To the left is a copy of the flyer I'll be handing out, where you can see that it's on 18-20 May in Leipzig.

I spent some more time working on the details of what I'll be teaching. The "Hello, world" of cheminformatics is canonical SMILES generation, so do that first on the command-line then show how to get that working inside of Django, along with depiction.

I'll build on this to do SMARTS matching, displaying first the number of matches and building up to depicting a table of all substructure matches.

But wait! Who types in SMILES when there's compound ids in the corporate database? I'll walk through how to connect to a SQL database to get the SMILES and other data fields.

From that, I'll go through various ways to calculate molecular properties, from molecular weight to fingerprint similarity to calling InChI through the command-line.

SQL databases are easy to search, so we'll set up a more complex query and display the list of results, with the option of downloading the results as SD, CSV, or Excel files.

This will lead to some user personalization, to show how to save the last few results for a user, so they can quickly be retrieved later.

The last part of the course will cover using Javascript to get structure data from JMol, to display tabular results in a sortable table, and to use AJAX to make more interactive pages.

All this, and more, in only three days.

If you want to sign up for the course, let me know!


Andrew Dalke is an independent consultant focusing on software development for computational chemistry and biology. Need contract programming, help, or training? Contact me



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