Macs in Chemistry

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A collection of Vortex scripts to aid cluster analysis

 

Exploration and sorting large datasets of molecules often involves the use of clustering techniques to group together molecules with similar properties. It can be used to flag outliers or highlight particular patterns, functional groups, or scaffolds. Whilst there are many clustering algorithms it is often a challenge to sort through and analysis the results.

With millions of structures it is not really practical to simply scroll through the table, but here are a selection of scripts that might help with further analysis.

clusterdiversity

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