how to write my own scoring plugin

[GeYan489]

Does my new scoring plugin have to be a parameter that can be obtained from rdkit？
I am not in the field of biomedical research. My molecules require parameters such as HOMO,LUMO,ESP(electrostatic potential). Can I add them?

[halx]

Hi,

welcome to the community!

A scoring component is simply a piece of code which returns an array of scores for each endpoint. The array can be of type float or str. In the case of str you would need to convert the str label with the value_mapping transform. That's really it.

Cheers,
Hannes.