@bmiller2783
Dear Dr. Miller,
I encountered a point of confusion regarding the relationship between ligand length and cavity volume . Based on the implementation of the _clashCheck function, where probe conformers are filtered if they overlap with the catalyst structure, it seems intuitive that longer ligands would occupy more space and thus reduce the available cavity volume.
However, the data presented in your paper show the opposite trend, where systems with longer ligands are associated with larger cavity volumes.What leads to this result?Perhaps I have overlooked some details that led to this misunderstanding.
Thank you very much for your time.
Best regards，
Huimei Jiang
@bmiller2783
Dear Dr. Miller,
I encountered a point of confusion regarding the relationship between ligand length and cavity volume . Based on the implementation of the _clashCheck function, where probe conformers are filtered if they overlap with the catalyst structure, it seems intuitive that longer ligands would occupy more space and thus reduce the available cavity volume.
However, the data presented in your paper show the opposite trend, where systems with longer ligands are associated with larger cavity volumes.What leads to this result?Perhaps I have overlooked some details that led to this misunderstanding.
Thank you very much for your time.
Best regards，
Huimei Jiang