Electronic Journal of Biotechnology ISSN: 0717-3458
  © 2008 by Universidad Católica de Valparaíso -- Chile
Vol. 11 No. 3, Issue of July 15, 2008
 

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:

  • Conditional group: m (smallest fragmental descriptor value from the array), M (highest), n (smallest absolute), N (highest absolute)
  • Averagegroup: S (sum of descriptor values), A (average mean for valid fragments), a (average mean for all fragments), B (average mean by atom), b (average mean by bond)
  • Geometricgroup: P (multiplication of descriptor values), G (geometric mean for valid fragments), g (geometric mean for all fragments), F (geometric mean by atom), f (geometric mean by bond)
  • Harmonic group: s (harmonic sum of values), H (harmonic mean for valid fragments), h (harmonic mean for all fragments), I (harmonic mean by atom), i (harmonic mean by bond)

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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