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Open source machine learning and data visualization. Build data analysis workflows visually, with a large, diverse toolbox. Perform simple data analysis with clever data visualization. Explore statistical distributions, box plots and scatter plots, or dive deeper with decision trees, hierarchical clustering, heatmaps, MDS and linear projections. Even your multidimensional data can become sensible in 2D, especially with clever attribute ranking and selections. Interactive data exploration for...

Diversity assessments and comparisons of large compound databases require calculating similarities of millions of compounds in an affordable time. ParaSim addresses this challenge by parallelizing the calculations according to the number of computing cores available on a single machine. It is optimized for the throughput of very large numbers of query structures against very large numbers of reference structures. As as special feature, ParaSim allows to store and and to access frequently...

ExpLab is a set of tools that supports the running, documentation and evaluation of computational experiments.