FAQs

It depends on the amount of memory on your computer, the speed of your CPU and the cutoff parameters. As a rough time estimate: the clustering of 500 compounds takes only a few miniutes and the clustering of 10,000 compunds several hours. By default, the binning clustering function provided by ChemmineR does not store the distance matrix, and therefore it is very memory efficient.

This option will be provided in the future. At this point, SMILES strings can be imported into ChemMineR only indirectly by converting them into SDFs via ChemMine's online WorkBench.