Calculation and Investigation of Multiple Descriptor Sets

A complete set of descriptors can be calculated by highlighting the node of the corresponding file and selecting data set in the context menu. If not already performed, the data set will be calculated and displayed as a table of all molecules and their basic statistical parameters, like variance, skewness, or kurtosis. Additionally, an ASD is calculated and displayed at the top of the table. The data set table can be saved in different file formats including binary files for fast searches. 

Writing a binary set saves the entire data set in a native binary format. This allows for fast loading and searching in large molecule data, usually at a processing speed of more than 10,000 molecules per second. Descriptors are saved automatically with the molecules — that is, they do not have to be recalculated when the file is loaded again. 

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