grimme-lab / mctc-lib

Modular computation tool chain library
https://grimme-lab.github.io/mctc-lib
Apache License 2.0
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Store arbitrary data associated with structure type #38

Open awvwgk opened 2 years ago

awvwgk commented 2 years ago

Inputs like QCSchema or SDF provide the user with the possibility to associate arbitrary data with their geometry input, when round-tripping structures this information should be preserved.