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I’d like some feedback… what are some good databases that provide 3D coordinates and search capabilities?

In Avo2, there’s support for importing molecules from PQR (the Pitt Quantum Repository). It needs some work. But as part of that work, I’d like to expand the “search a database” to other sources.


There’s access for programs like Avogadro through the “PUG” API, which returns results for queries.

This even includes images:

Crystallographic Open Database


This doesn’t have an image preview, but has a variety of useful data as a “preview:”