Fig. 9: Distribution of rxnfp fingerprints for the reactions in the combined space of ECREACT (grey) and RetroBioCat test set reactions (blue), embedded with TMAP. | Nature Communications

Fig. 9: Distribution of rxnfp fingerprints for the reactions in the combined space of ECREACT (grey) and RetroBioCat test set reactions (blue), embedded with TMAP.

From: Biocatalysed synthesis planning using data-driven learning

Fig. 9

a The reactions from the RetroBioCat test set are forming distinct clusters in the combined reaction space. b For RetroBioCat test set (blue) reactions, the fraction of nearest neighbours (k = 10) from the set itself is consistently higher compared to reactions from ECREACT (grey).

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