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v0.3.1

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@maabuu maabuu released this 13 Aug 08:01
· 3 commits to main since this release
6062b99

Sanity module:

  • Add InChI chemistry check requiring that a valid molecule can be converted to a standard InChI key and back. This test detects some chemical issues that the RDKit sanitization test does not flag.

Energy ratio module:

  • Improve warning messages.

Config:

  • Add InChI chemistry check to all default configurations.