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Fri, 15 Aug 2025 00:50:52 +1200
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Egon Willighagen
via
The Chemistry Development Kit
egonw@social.edu.nl
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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![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 <br />depictions of two chemical structures, isobutane and cycloproane](https://objectstore.surf.nl/mastodon/media_attachments/files/115/027/197/132/311/890/original/2e79574f17e6e04c.png "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 <br />depictions of two chemical structures, isobutane and cycloproane")
