Dear Authors, I have been studying your work and have some questions regarding the functionality-based clustering component.
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Definition of Functional Groups
Could you clarify how “functionality” is defined in your clustering process? Specifically, are these groups based on predefined chemical rules？
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Consistency and Interpretability
To what extent do the resulting clusters correspond to chemically meaningful functional groups? Are the patterns stable across different molecules?
I would appreciate any clarification you can provide. Thank you for your time.
Best regards
Dear Authors, I have been studying your work and have some questions regarding the functionality-based clustering component.
Definition of Functional Groups
Could you clarify how “functionality” is defined in your clustering process? Specifically, are these groups based on predefined chemical rules？
Consistency and Interpretability
To what extent do the resulting clusters correspond to chemically meaningful functional groups? Are the patterns stable across different molecules?
I would appreciate any clarification you can provide. Thank you for your time.
Best regards