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RDKit
RDKit experiments and tutorials. Saturday, August 15, 2015. This is inspired by a question from a colleague this week. I'm going to present a method to exert a bit more control over substructure queries without having to do a massive amount of work. 201509.1.dev1 Sat Aug 15 17:54:55 2015. Our starting point is a query against ChEMBL for molecules that contain a phenyl ring with a substituent. Postgresql:/ localhost/chembl 20 select. But that would be something of a pain for more complex queries. Let's wr...
RDKit
RDKit: Open-Source Cheminformatics Software. Registration is now open for the 4th RDKit UGM, to take place from 2-4 September 2015 in Zurich Switzerland. More details here. And on the registration page. Git source code repository. Searchable archive of rdkit-discuss. Searchable archive of rdkit-devel. PDF version of the documentation. Downloadable version of the full HTML documentation. Materials from the 2012 UGM. Materials from the 2013 UGM. Materials from the 2014 UGM. Contributed by Gianluca Sforna.
Rdkite.com
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