cheminformatics

2d

porting more content of the old Groovy #Cheminformatics with the #Chemistry Development Kit book to Markdown, here about substructure searching: https://cdk.github.io/cdkbook/substructure.html

Screenshot of the book and the section "Exact Search" showing two scripts about exact structure matching. There is general text, but also two snippets of Groovy code, with links to show the full code example. At the bottom we see the 2D depictions of two chemical structures, isobutane and cycloproane

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22d

chemical compound identifiers in @wikidata: https://edu.nl/xb8y7

#chemistry #wikidata #cheminformatics

Bar plot behind the link in the post, showing some 60 databases identifiers on the x-axes and the number of identifiers in Wikidata on they y-axis. There are only 5 identifiers with more then 900k identifiers, with three around 1.4M. The rest of the databases have at most 200k identifiers.

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