How are Autocorr3D distance bins calculated? #7437
Unanswered
j-adamczyk
asked this question in
Q&A
Replies: 0 comments
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
-
For Autocorr2D descriptors, RDKit uses topological distance, i.e. lengths of shortest paths [0, 1, 2, ..., 8], as described here. How is this done for Autocorr3D? As far as I understand, we have to calculate Euclidean distances using a conformation and then calculate autocorrelations between molecules inside some ball with a given radius [r_0, r_1, ..., r_10]. How is the radius calculated? Is this simply "Euclidean distance = 0", "Euclidean distance <= 1" etc.?
I'm basing mostly on https://github.com/rdkit/UGM_2017/blob/master/Presentations/Godin_3D_Descriptors.pdf and RDKit's code as references, so please correct me if I got something wrong.
EDIT: or based on this line, does the 3D case really use the topological distances, like 2D, but just weights them with Euclidean distances between atoms?
Probably a question to @thegodone
Beta Was this translation helpful? Give feedback.
All reactions