view article
Figure 2
Conceptual diagram of SMM prediction. The CIF file was edited using crystal drawing software such as Mercury. Crystal water contained in the crystal was removed, and the structure of only the target complex molecule was converted into an XYZ file. The XYZ file is converted into voxels, and 3D-CNN predicts whether it is SMM or non-SMM.

IUCrJ
Volume 11| Part 2| March 2024| Pages 182-189
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524000770