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Summary

Element filtering

• Element sets are defined in element_sets.yml for example all, hcno).

• filtering occurs at analysis time:

  • each structures element symbols are collected
  • a boolean mask is built per element set and applied
  • compute metrics + plots on filtered data

• also recompute a set of category and summary table scores for each element set

To add:

• periodic table showing which elements are shown

Linked issue

Resolves #255

Testing

LNCI16 for now