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Improve workflow for PubChem database test #102

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schatzsc opened this issue Jan 12, 2023 · 1 comment
Open

Improve workflow for PubChem database test #102

schatzsc opened this issue Jan 12, 2023 · 1 comment
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dataset feature

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@schatzsc
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Should provide a standard interface to PubChem and run at least some selected tests.

The PubChem API is documented here: link

Actually, quite conveniently, PubChem already provides access to its entries in a Graph-like data structure with explicit hydrogens(!) and I have a prototype interface in the TUCAN playground: link
@schatzsc schatzsc mentioned this issue Jan 12, 2023
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@JanCBrammer
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For future reference: https://pubchem.ncbi.nlm.nih.gov/docs/programmatic-access.

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@JanCBrammer @schatzsc