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  • 2. Topological descriptors

    • Definition

      • Molecular descriptors obtained from molecular graph (usually H-depleted), i.e. 2D-descriptors conformationally independent.

    • Relevant Descriptors

      • No. Descriptor
      1 Kier molecular flexibility index
      2 Average Information content (order 0)
      3 Average Information content (order 1)
      4 Average Information content (order 2)
      5 Information content (order 0)
      6 Information content (order 1)
      7 Information content (order 2)
      8 Average Structural Information content (order 0)
      9 Average Structural Information content (order 1)
      10 Average Structural Information content (order 2)
      11 Structural Information content (order 0)
      12 Structural Information content (order 1)
      13 Structural Information content (order 2)
      14 Average Complementary Information content (order 0)
      15 Average Complementary Information content (order 1)
      16 Average Complementary Information content (order 2)
      17 Complementary Information content (order 0)
      18 Complementary Information content (order 1)
      19 Complementary Information content (order 2)
      20 Average Bonding Information content (order 0)
      21 Average Bonding Information content (order 1)
      22 Average Bonding Information content (order 2)
      23 Bonding Information content (order 0)
      24 Bonding Information content (order 1)
      25 Bonding Information content (order 2)
      26 Balaban index
      27 first Zagreb index M1
      28 first Zagreb index by valence vertex degrees
      29 second Zagreb index M2
      30 second Zagreb index by valence vertex degrees
      31 Quadratic index
      32 Narumi simple topological index (log S)
      33 Narumi harmonic topological index (H)
      34 Narumi geometric topological index (G)
      35 Total structure connectivity index
      36 Pogliani index
      37 ramification index
      38 polarity number
      39 log of product of row sums (PRS index)
      40 average vertex distance degree
      41 mean square distance index (Balaban)
      42 Schultz Molecular Topological Index
      43 Schultz Molecular Topological Index by valence vertex degrees
      44 Gutman Molecular Topological Index
      45 Gutman Molecular Topological Index by valence vertex degrees
      46 Xu index
      47 superpendentic index
      48 Wiener W index
      49 mean Wiener index
      50 Harary H index
      51 square reciprocal distance sum index
      52 quasi-Wiener index
      53 first Mohar index TI1
      54 second Mohar index TI2
      55 spanning tree number (log)
      56 hyper-distance-path index
      57 reciprocal hyper-distance-path index
      58 detour index
      59 hyper-detour index
      60 reciprocal hyper-detour index
      61 distance/detour index
      62 all-path Wiener index
      63 Wiener-type index (Barysz distance matrix)
      64 Wiener-type index (mass weighted distance matrix)
      65 Wiener-type index (van der Waals weighted distantce matrix)
      66 Wiener-type index (electronegativity weighted distance matrix)
      67 Wiener-type index (polarizability weighted distance matrix)
      68 Balaban distance connectivity index
      69 Balaban-type index (Barysz distance matrix)
      70 Balaban-type index (mass weighted distance matrix)
      71 Balaban-type index (van der Waals weighted distantce matrix)
      72 Balaban-type index (electronegativity weighted distance matrix)
      73 Balaban-type index (polarizability weighted distance matrix)
      74 maximal electrotopological negative variation
      75 maximal electrotopological positive variation
      76 molecular electrotopological variation
      77 elctrotopological state topological parameter
      78 Kier symmetry index
      79 Kier alpha-modified shape index m1
      80 Kier alpha-modified shape index m2
      81 Kier alpha-modified shape index m3
      82 Kier benzene-likeliness index
      83 path/walk shape index m2
      84 path/walk shape index m3
      85 path/walk shape index m4
      86 path/walk shape index m5
      87 2D Petitjean shape index
      88 eccentric connectivity index
      89 eccentricity
      90 average eccentricity
      91 eccentric
      92 mean distance degree deviation
      93 unipolarity
      94 centralization
      95 variation
      96 Balaban centric index
      97 Lopping centric information index
      98 radial centric information index
      99 distance/detour ring index (order 3)
      100  distance/detour ring index (order 4)
      101  distance/detour ring index (order 5)
      102  distance/detour ring index (order 6)
      103  distance/detour ring index (order 7)
      104  distance/detour ring index (order 8)
      105  distance/detour ring index (order 9)
      106  distance/detour ring index (order 10)
      107  distance/detour ring index (order 11)
      108  distance/detour ring index (order 12)
      109  sum of topological distances between N..N
      110  sum of topological distances between N..O
      111  sum of topological distances between N..S
      112  sum of topological distances between O..O
      113  sum of topological distances between O..S
      114  sum of topological distances between S..S

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