Descriptors computed prior to dimensionality reduction

[alfredoq]

Hello,

is it possible to control the type/number of descriptors calculated for the dataset by Mordor when using the , those that are afterwards used in the dimensionality reduction process?. How is the selection of descriptors managed by ChemPlot?

thanks in advance for the support,

regards

Alfredo

[dajtmullaj]

@alfredoq Sorry for the late reply.
Mordor descriptors are currently hardcoded. If you want to change which ones to compute you can install ChemPlot in development mode (link to specific User Manual section). From there you can modify the library code to achieve your result. Specifically you want to change generate_mordred_descriptors() in the module descriptors.py.

In the future we might enhance customization with descriptors generations.