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Co splitting#71

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PythonFZ merged 19 commits into
basf:mainfrom
tiagojoaog:CO_splitting
Jun 10, 2025
Merged

Co splitting#71
PythonFZ merged 19 commits into
basf:mainfrom
tiagojoaog:CO_splitting

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@tiagojoaog

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Tiago Goncalves: Added CO splitting recipes and nodes that use the same methodology as in the results generated for our mlipx paper

@tiagojoaog tiagojoaog closed this Apr 30, 2025
@tiagojoaog tiagojoaog reopened this Apr 30, 2025
@PythonFZ PythonFZ self-requested a review April 30, 2025 12:39
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Can you provide an example how to use the recipe? Which files do I have to provide? Does the recipe work with e.g. smiles or just with surfaces?

@PythonFZ PythonFZ merged commit b58ed55 into basf:main Jun 10, 2025
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2 participants