FelixBaensch / MORTAR

MOlecule fRagmenTAtion fRamework
MIT License
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Clustering: train test split functionality #115

Open JonasSchaub opened 2 months ago

JonasSchaub commented 2 months ago

Enable user to create a train-test partitioning based on a cluster result. Input would be the partition, e.g. 40:60 with minimum rule one from every cluster. If there is only one mol in a cluster, it should go to the training set.