Generation of atom lists for fixed molecules

grimme-lab / MindlessGen

Mindless molecule generator in a Python package.

Apache License 2.0

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Closed marcelmbn closed 2 months ago

marcelmbn commented 2 months ago

provide checks for compositions that are not in-line with min/max number of atoms
skip random atom list generation for fully fixed molecules

marcelmbn commented 2 months ago

Done.