Open Source Antibiotics Structures
21 10 21 - Filed in: Rdkit Python open source antibiotics
The OpenSourceAntibiotics project is a consortium of researchers interested in open ways to discover and develop new, inexpensive medicines for bacterial infections. All data is in the open and anyone can contribute. Whilst all data is on the wiki it can be tricky to sometimes link structure to identifier, in an effort to make these more accessible and hopefully indexed by search engines a page containing structures, identifiers, SMILES and InChiKey has been created.
You can view the page here https://opensourceantibiotics.github.io/murligase/CompChemTools/ForIndexing/OSA_data.html.
This page is updated nightly via a cron job. This calls a shell script that runs a Python script that reads the data from the master spreadsheet, uses RDKit to generate the images of the structures and create the html page. The shell script then uploads the html file to GitHub.
Hopefully the html page will be indexed by search engines which will allow anyone to search for the structures. Please feel free to share.
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