rdkit-blog/posts/2024-05-14-similarity-and-centrality

[utterances-bot]

RDKit blog - The impact of single-atom changes on similarity

Mainly I just wanted to write “topologically complex”.

https://greglandrum.github.io/rdkit-blog/posts/2024-05-14-similarity-and-centrality.html

[baoilleach]

In my head, I have a rule of thumb that central changes have more effect on circular fps, but as you point out, that's not the driving force, it's the count of neighbouring atoms. I wonder also if it stems a bit from the popularity of para-substituted terminal rings, where the local symmetry causes bit collisions for the para portion of the ring, whereas a substitution on a central ring is not prone to the same effect. A lot of hand-waving here.