Table 1. Characters in the name of the molecular descriptors. |
Letter |
Characters |
1st |
Operator of linearization: I (identity, no change), i (inverse of I), A (absolute I), a (inverse of A), L (logarithm of A), l (logarithm of I) |
2nd |
Superposing operator of the molecular level:
|
3rd |
Pair-based fragmentation criteria (Jäntschi et al. 2000; Diudea et al. 2001): m (minimal fragments criterion), M (maximal fragments criterion), D (Szeged distance based fragments criteria), P (Cluj path based fragments criteria) |
4th |
Interaction model: R (rare model and resultant relative to fragment’s head), r (rare model and resultant relative to conventional origin), M (medium model and resultant relative to fragment’s head), m (medium model and resultant relative to conventional origin), D (dense model and resultant relative to fragment’s head), d (dense model and resultant relative to conventional origin) |
5th |
Interaction descriptor: D (distance), d (inverse of distance), O (first atom’s property), o (inverse of `O`), P (product of the atomic properties), p (inverse of `P`), Q (squared `P`), q (inverse of `Q`), J (product of first atom property and distance), j (inverse of `J`), K (product of atomic properties and distance), k (inverse of `K`), L (product of distance and squared atomic properties), l (inverse of `L`), V (first atom’s property potential), E (first atom’s property field), W (first atom property work), w (properties work), F (first atom’s property force), f (properties force), S (first atom’s property weak nuclear force), s (properties weak nuclear force), T (first atom’s property strong nuclear force), t (properties strong nuclear force) |
6th |
Atomic property: C (cardinality), H (count of directly bonded hydrogen’s), M (relative atomic mass), E (atomic electronegativity), G (group electronegativity), Q (partial charge) |
7th |
Distance operator: g (geometry), t (topology) |
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