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They are derived from the covariance matrix of the calculated descriptors.
For DNA/RNA descriptors, we compared our calculated descriptors with those from repDNA and repRNA (http://bioinformatics.hitsz.edu.cn/repRNA/), the identical results from two different tools demonstrated the accuracy of our calculated descriptors.
Among the calculated descriptors only three descriptors have been chosen as relevant to describe each studied inhibitory activity (Table 2).
Among the calculated descriptors, if we focus on structural features, molecular fingerprints are binary strings in which each bit represents a feature.
It is common to use several different software packages with results manually glued together in spreadsheets, sometimes with custom in-house calculated descriptors.
From the original 502 calculated descriptors, 7 orthogonal descriptors remained in the models after reduction of descriptor space as shown in Table 1.
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Then finally, a dataset with all calculated descriptor values is submitted to the Model service.
If our calculated descriptor is identical to those from these tools, we will confirm that this descriptor is correctly coded.
The prediction service addresses the computational details, which include (1) preparing a suitable chemical structure representation for the calculation of the descriptors, (2) calculating the descriptor values, and (3) evaluating the model using the calculated descriptor values.
A Calculator instance can calculate descriptors in parallel.
To calculate descriptors of multiple molecules, the map method in Calculator can be used.
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Since I tried Ludwig back in 2017, I have been constantly using it in both editing and translation. Ever since, I suggest it to my translators at ProSciEditing.

Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com