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grimme-lab / mctc-lib

Modular computation tool chain library
https://grimme-lab.github.io/mctc-lib
Apache License 2.0
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Validate mol/sdf in V3K version #47

Open awvwgk opened 2 years ago

awvwgk commented 2 years ago

Seems like the mol/sdf produced by the writer in V3K format is not completely correct. The OpenFF parser has problems with recognizing the produced output.