Hello, everyone I have found the 3DDescriptors class in RDKit to be quite useful, however, I have some gripes with the documentation. The descriptors which are listed here (https://www.rdkit.org/docs/source/rdkit.Chem.Descriptors3D.html) neatly with formulas, brief descriptions, and references, which is something I appreciate. However, as I don't have a background in physics (something which I think applies to other users of this software as well), it's not always clear to me what the individual descriptors describe.
As an example, InertialShapeFactor is for me diffuse. I understand how the formula works and what the components of the formula represent, but I do not exactly envision what topological features I should expect from low vs. high numbers of this descriptors without performing the necessary calculations on examples. The reference to Todeschini and Consoni's book (which, as a book, is not freely available) on these descriptors also fails to give a "layman's" understanding of this descriptor. I therefore think it would be beneficial if the brief description in this documentation would be expanded to reflect on the nature of what these descriptors describe. What are the thoughts of the other members in this community on this? Illimar Rekand Ph.D. candidate, Brenk-lab, Haug-lab Department of Biomedicine Department of Chemistry University of Bergen
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