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Improve workflow for CSD database test #103

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schatzsc opened this issue Jan 12, 2023 · 0 comments

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dataset feature

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schatzsc commented Jan 12, 2023

Should provide a standard interface to the Cambridge Structural Database (CSD) and run at least some selected tests.

The CSD Python API is documented here link and installation notes are here link

A csd_to_graph routine is also in the TUCAN playground now: link

schatzsc added feature dataset labels

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Use public datasets to test canonicalization for invariance #51

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