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Representations storage - #17
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…s are retrievable
…n/QSPRpred into feature/representations_storage
martin-sicho
marked this pull request as ready for review
June 18, 2026 18:56
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This update enables the use of
PandasRepresentationStore, which makes it possible to store more representations (i.e. protomers, conformers or stereoisomers) of a compound in a parent 'flat' storage likePandasChmeStore. Representation storages can be chained hierarchically, which makes it possible to save representations of representations with explicit parent-child relationships.This new functionality is still a work-in-progress, but should enable easy integration with other tools and support for multi-instance learning in the future. The current models do not yet support multiple representations, but new models will be added that can take advantage of the feature.