Table 1 Overview of the molecular keys used to characterize molecules and constrain molecular perturbation

Local atom key

(D, V, Z, Q, H)

Ring-aware atom key

(R, XR, NR, D, V, Z, Q, H)

Local bond key (LB)

(D₁, V₁, Z₁, Q₁, H₁, D₂, V₂, Z₂, Q₂, H₂, B)

Ring-aware bond key (RAB)

(R₁, XR₁, NR₁, D₁, V₁, Z₁, Q₁, H₁, R₂, XR₂, NR₂, D₂, V₂, Z₂, Q₂, H₂, B)

Local environment key

Hash ({LB₁, LB₂ … LB_n})

Ring-aware environment key

Hash ({RAB₁, RAB₂ … RAB_n})