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Extend filtering script with options for required elements, different directory structures, ...#138

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marcelmbn wants to merge 9 commits intogrimme-lab:mainfrom
marcelmbn:feat/scripts
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Extend filtering script with options for required elements, different directory structures, ...#138
marcelmbn wants to merge 9 commits intogrimme-lab:mainfrom
marcelmbn:feat/scripts

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Enhancements:

  • more flexibility in the expected directory structure
  • required elements (set of elements that all have to be in the molecule, or list of elements of which only one has to be present)
  • verbosity

Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
@marcelmbn marcelmbn added the enhancement New feature or request label Apr 17, 2025
@marcelmbn marcelmbn self-assigned this Apr 17, 2025
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
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