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Caption : fig. s1 – extracted csd solvents. shown are the relative frequencies of single solvent experiments in the csd in white. the x-axis is log-scaled to improve visibility. 

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Caption : fig. s2 – cluster sizes. shown is the number of molecules found within each of the largest 50 clusters.

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Caption : fig. s3 – basic scaffolds for public compound clusters. shown are the general scaffolds of each cluster for the oxdb data set. compounds in each cluster vary only in the individual r-groups.

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Caption : fig. s4 – er diagram. shown is the entity-relationship diagram for the oraclesql data base used to store all experiments and their outcomes. this also includes advanced functionality for storage of x-ray diffraction sets and outcomes.