Storage: canonicalize molecular formula before query #556
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dgasmith
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Description
This PR sorts chemical formula to match qcel's order before querying the database. Now, e.g. searching for "NH3" will work.
I implemented the canonicalization code inside storage_socket, which is definitely the wrong place. Unfortunately, I think this should go in qcel?
Changelog description
Molecule queries filtered on molecular formula no longer depend on the order of elements.
Status