Bug fix: Hydrogen and organic elements were ignored by the `forbidden_elements`

grimme-lab / MindlessGen

Mindless molecule generator in a Python package.

Apache License 2.0

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Closed marcelmbn closed 1 week ago

marcelmbn commented 1 week ago

Distinct functions for adding hydrogens and organic atoms were unaffected by the config. Changed now.
GenerateConfig entries for element_composition and forbidden_elements can now handle empty strings
some more tests to detect edge cases