| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | 55.8 < D/Dtr05 < 56.0 ou 205.116 < BAC < 206.783 ou 233.23 < MWC03 < 235.11 ou 218.0 < MWC09 < 220.0 ou 0.972 < MPC06 < 0.982 ou 51.888 < X2 < 52.824 ou 9.248 < X0A < 9.681 ou 1058.0 < X2sol < 1069.0 ou 2053.0 < RDSQ < 2111.0 ou 1.31 < IC1 < 1.332 ou 0.16 < IC3 < 0.434 ou 4.546 < IC5 < 5.315 ou 1.913 < BIC3 < 1.949 ou 10.334 < SpPosLog_D < 10.34 ou 4.235 < SpAD_X < 4.343 ou 1.178 < VR1_X < 3.312 ou 3.828 < SpAD_H2 < 4.244 ou 0.163 < SM6_H2 < 0.185 ou 1.698 < H_Dt < 1.792 ou 0.566 < ChiA_Dt < 0.979 ou 0.56 < SpPosA_Dt < 0.567 ou 3.2 < SpMaxA_D/Dt < 3.229 ou 5.669 < SpAD_D/Dt < 5.741 ou 2.357 < VR1_D/Dt < 2.406 ou 1.459 < WiA_Dz(Z) < 1.971 |
78.83 | 1132 | 1213 | 1355 | ||
| 2 | X% < 0.107 ou 257.55 < MWC03 < 264.94 ou 160.46 < SRW06 < 161.0 ou SRW10 = 7.583 ou 12.019 < piPC04 < 13.693 ou 1.687 < IC1 < 1.899 ou 13.17 < IC5 < 13.329 ou 61.698 < SpPosLog_D/Dt < 62.138 ou 0.682 < SM5_Dz(Z) < 0.786 et PHI < 19.858 ou 128.909 < SRW02 < 130.091 ou 2289.0 < X4sol < 2320.0 ou 5.217 < SIC3 < 5.252 ou 5.573 < BIC1 < 5.594 ou 4.477 < J_X < 4.527 ou 1.072 < VE2_X < 1.073 ou 1.209 < HyWi_Dt < 1.22 et nR03 < 5.0 ou 0.214 < SNar < 0.3 ou X0Av = 18.0 ou Chi_X = 3.135 |
76.83 | 1101 | 1119 | 1415 | ||
| 3 | 3.781 < IC3 et 0.415 < HyWi_Dt < 5.881 ou 4.892 < Sv < 4.986 ou 16.938 < Mv < 18.149 ou 49.439 < MWC01 < 49.757 ou 110.82 < MWC03 < 116.87 ou 235.64 < SRW06 < 243.36 ou 0.458 < MPC06 < 0.746 ou 9.0 < X4v < 9.065 ou 1441.0 < X4sol < 1506.0 ou 13.731 < X1Mad < 13.97 ou 13.675 < IDET ou IVDE < 1.765 ou 2.214 < IC1 < 2.355 ou 2.944 < VR1_D < 6.26 ou 1.229 < VR1_X < 1.247 ou 7.092 < J_H2 < 7.27 ou SpMaxA_H2 = 1.953 ou 5.536 < VR3_H2 < 5.665 ou 0.144 < SpMAD_Dt < 0.149 ou 30.57 < J_D/Dt < 31.162 ou 3.516 < SpMaxA_D/Dt < 3.636 ou 1.839 < SpAD_D/Dt < 2.289 ou 5.606 < VR3_D/Dt < 5.632 ou 22.491 < SM1_Dz(Z) < 22.718 |
75.55 | 1085 | 1332 | 1189 | ||
| 4 | ZM1MulPer = 12.0 ou ON1V = 11.0 ou 23.893 < Psi_i_1 < 39.263 ou 242.942 < BAC < 255.539 ou 95.971 < MWC01 ou 68.273 < SRW02 < 73.273 ou 61.584 < SRW08 < 67.707 ou 2.117 < MPC02 < 2.5 ou 2.708 < MPC06 < 2.764 ou 10.118 < X0v < 10.25 ou 460.0 < X2Av < 485.0 ou 277.0 < RDSQ < 426.0 ou 1.037 < IDET < 1.08 ou 0.635 < S0K ou HDcpx < 0.269 ou 3.266 < BIC1 < 3.301 ou 8.479 < J_D < 8.506 ou Chi_X < 1.386 ou 0.698 < VR1_X < 0.832 ou 10.464 < VR3_H2 < 10.625 ou 2.495 < SM2_D/Dt < 2.615 et SM5_Dt < 0.335 ou 5.281 < X0A < 5.463 ou SM4_X = 4.71 ou 2.843 < H_Dt < 2.896 |
67.68 | 972 | 1333 | 1075 | ||
| 5 | Pineapple | 1.711 < IC1 < 1.772 et 1.028 < VE2_X < 1.053 ou 3.743 < SpPos_H2 < 3.745 ou 1.943 < ChiA_Dt < 1.947 et 4.699 < X0A < 8.441 et 0.039 < SM3_Dt < 0.124 et 1.931 < VR2_Dz(Z) ou VE2_D = 7.336 ou Ho_D/Dt = 3.678 et 5.371 < Wi_D < 6.425 |
64.91 | 37 | 52 | 42 | |
| 6 | Musk | 0.208 < X2v < 0.975 et 7.823 < SpAD_D/Dt < 8.877 ou 130.0 < SRW02 < 130.545 et 5.815 < SIC3 < 12.964 ou 13.0 < ON0V < 14.0 et 11.597 < IDE ou IDET = 4.621 et 22.559 < TIC1 |
62.26 | 33 | 52 | 34 | |
| 7 | Camphor | 1.333 < Dz < 1.667 et 4.453 < H_Dt < 6.994 ou 48.0 < MWC01 < 48.104 ou 85.007 < MWC05 < 85.163 ou 1.343 < SM5_Dz(Z) < 1.531 et VE2_D/Dt < 1.188 ou 529.0 < X4sol < 545.0 ou VE1_Dz(Z) = 1.997 et X% < 0.171 ou VE1_Dt = 11.475 et 0.722 < WiA_Dz(Z) < 3.457 |
60.27 | 44 | 66 | 51 | |
| 8 | Ethereal | 43.648 < SRW04 < 43.651 ou 0.631 < HyWi_Dt < 0.679 ou SpPosA_Dt < 0.252 et 0.052 < IC1 < 2.324 et VR1_X < 0.42 ou 14.5 < TIC3 < 14.833 ou 4.923 < SIC3 < 4.932 et nR05 < 0.0 ou 175.12 < MWC03 < 175.22 ou 3669.0 < X4sol < 3693.0 ou 10.32 < X1Mad < 10.338 ou 5.653 < IDET < 5.741 ou 7.675 < Chi_D < 7.678 et VE1_Dz(Z) < 3.135 ou SRW02 = 101.091 ou 1.837 < X0sol < 1.842 ou 153.0 < RDSQ < 160.0 ou 13.651 < SpMaxA_Dz(Z) < 14.897 et 0.942 < IVDE ou 0.053 < CIC3 < 0.115 et 46.264 < SRW08 ou D/Dtr07 = 30.4 ou 0.111 < BIC3 < 0.538 |
59.79 | 116 | 144 | 166 | |
| 9 | Ethereal | 43.648 < SRW04 < 43.651 ou 0.631 < HyWi_Dt < 0.679 ou SpPosA_Dt < 0.252 et 0.052 < IC1 < 2.324 et VR1_X < 0.42 ou 175.12 < MWC03 < 175.22 ou 14.5 < TIC3 < 14.833 ou 4.923 < SIC3 < 4.932 et nR05 < 0.0 ou 3669.0 < X4sol < 3693.0 ou 10.32 < X1Mad < 10.338 ou 5.653 < IDET < 5.741 ou 7.675 < Chi_D < 7.678 et VE1_Dz(Z) < 3.135 ou SRW02 = 101.091 ou 1.837 < X0sol < 1.842 ou 153.0 < RDSQ < 160.0 ou 13.651 < SpMaxA_Dz(Z) < 14.897 et 0.942 < IVDE ou 0.053 < CIC3 < 0.115 et 46.264 < SRW08 ou D/Dtr07 = 30.4 ou 0.111 < BIC3 < 0.538 |
59.79 | 116 | 144 | 166 | |
| 10 | Waxy | ZM1MulPer < 3.0 et 0.463 < S0K < 0.482 et 5.274 < IC5 < 7.319 ou MW = 184.36 ou 8.064 < X4 < 8.296 ou 7.902 < X0A < 7.922 ou 10.077 < SM2_X < 10.078 ou 74.044 < SpPosLog_D/Dt < 74.117 et 964.0 < RDSQ < 7399.0 et 1.383 < VR2_Dz(Z) < 2.798 |
54.05 | 40 | 63 | 51 | |
| 11 | Woody | 0.5 < X2v et 0.333 < S0K < 0.578 et 4.625 < SM6_X < 7.375 ou 23.284 < Mp < 23.529 ou BAC = 247.207 ou 75.964 < MWC01 < 76.104 ou 120.379 < MWC05 < 120.662 ou 4839.0 < X4sol < 4939.0 ou 1285.0 < XMOD < 1289.0 ou 21.479 < X1Mad < 21.681 ou 0.034 < Yindex < 0.035 ou 3.211 < IC3 < 3.219 ou 6.875 < IC5 < 6.903 ou 5.992 < SIC3 < 6.02 ou 4.175 < SpPos_X < 4.205 ou 2.137 < SpAD_H2 < 2.151 ou 1.873 < ChiA_Dt < 1.88 ou 1.758 < HyWi_Dt < 1.776 ou 3.53 < SM2_D/Dt < 3.537 ou 21.775 < SM1_Dz(Z) < 21.805 ou VE1_Dz(Z) = 1.282 et S2K < 0.733 et 0.961 < VE2_D/Dt < 1.509 ou MWC07 = 89.0 et X% < 0.275 |
52.63 | 180 | 223 | 299 | |
| 12 | Balsamic | 60.82 < X2 < 62.297 ou 1.371 < VR1_X < 3.312 et 2.236 < piPC02 < 3.674 ou 9.557 < VR3_H2 < 9.632 et 2.626 < WiA_Dz(Z) < 4.037 ou 106.0 < BAC < 106.15 et 3.761 < J_X < 5.265 ou 69.971 < MWC01 < 70.082 ou 251.493 < SRW08 < 254.889 ou 6.167 < X0v < 6.182 ou 46.75 < TIC3 < 46.833 ou 12.393 < SIC3 < 12.63 ou 4.303 < SpPosLog_X < 4.313 ou 1.338 < ChiA_Dt < 1.342 ou J_D/Dt = 30.298 et SM3_Dz(Z) < 0.522 ou 22.073 < Mv < 22.185 ou IDDE = 5.494 et Yindex < 0.105 ou Vindex = 0.136 et NRS < 0.0 et 1.256 < BIC3 et VR2_Dz(Z) < 3.222 ou SM4_D = 6.052 ou SpMax_Dt = 0.584 |
52.13 | 110 | 152 | 169 | |
| 13 | Balsamic | 60.82 < X2 < 62.297 ou 1.371 < VR1_X < 3.312 et 2.236 < piPC02 < 3.674 ou 9.557 < VR3_H2 < 9.632 et 2.626 < WiA_Dz(Z) < 4.037 ou 106.0 < BAC < 106.15 ou 69.971 < MWC01 < 70.082 et 3.761 < J_X < 5.265 ou 251.493 < SRW08 < 254.889 ou 6.167 < X0v < 6.182 ou 46.75 < TIC3 < 46.833 ou 12.393 < SIC3 < 12.63 ou 4.303 < SpPosLog_X < 4.313 ou 1.338 < ChiA_Dt < 1.342 ou J_D/Dt = 30.298 et SM3_Dz(Z) < 0.522 ou 22.073 < Mv < 22.185 ou IDDE = 5.494 et Yindex < 0.105 ou Vindex = 0.136 et NRS < 0.0 et 1.256 < BIC3 et VR2_Dz(Z) < 3.222 ou SM4_D = 6.052 ou SpMax_Dt = 0.584 |
52.13 | 110 | 152 | 169 | |
| 14 | Balsamic | 60.82 < X2 < 62.297 ou 1.371 < VR1_X < 3.312 et 2.236 < piPC02 < 3.674 ou 9.557 < VR3_H2 < 9.632 et 2.626 < WiA_Dz(Z) < 4.037 ou 106.0 < BAC < 106.15 et 3.761 < J_X < 5.265 ou 69.971 < MWC01 < 70.082 ou 251.493 < SRW08 < 254.889 ou 6.167 < X0v < 6.182 ou 46.75 < TIC3 < 46.833 ou 12.393 < SIC3 < 12.63 ou 4.303 < SpPosLog_X < 4.313 ou 1.338 < ChiA_Dt < 1.342 ou J_D/Dt = 30.298 et SM3_Dz(Z) < 0.522 ou 22.073 < Mv < 22.185 et Yindex < 0.105 ou IVDE = 4.201 ou Vindex = 0.136 et NRS < 0.0 et 1.256 < BIC3 et VR2_Dz(Z) < 3.222 ou SM4_D = 6.052 ou SpMax_Dt = 0.584 |
52.13 | 110 | 152 | 169 | |
| 15 | Minty | 7.899 < SIC1 < 8.521 et 5.016 < VE3_Dt < 5.109 ou 90.465 < SRW02 < 90.636 ou SRW04 = 77.983 ou IDDE = 2.297 ou 1.572 < IVDE < 1.609 ou 9.342 < VR3_D < 9.35 et ZM1MulPer < 5.0 et HDcpx < 0.392 |
51.28 | 40 | 71 | 47 | |
| 16 | Minty | 7.899 < SIC1 < 8.521 et 5.016 < J_H2 < 5.109 ou 90.465 < SRW02 < 90.636 ou SRW04 = 77.983 ou IDDE = 2.297 ou 1.572 < IVDE < 1.609 ou 9.342 < VR3_D < 9.35 et ZM1MulPer < 5.0 et HDcpx < 0.392 |
51.28 | 40 | 71 | 47 | |
| 17 | Minty | 7.899 < SIC1 < 8.521 et 30.672 < J_D/Dt < 31.232 ou 90.465 < SRW02 < 90.636 ou SRW04 = 77.983 ou IDDE = 2.297 ou 1.572 < IVDE < 1.609 ou 9.342 < VR3_D < 9.35 et ZM1MulPer < 5.0 et HDcpx < 0.392 |
51.28 | 40 | 71 | 47 | |
| 18 | Oily | 8.515 < IVDE ou 6.447 < VE2_D < 6.6 et 0.101 < SM3_Dt < 0.203 ou 58.532 < MWC01 < 58.768 ou 1.151 < CID < 1.155 ou 1.004 < IC1 < 1.056 ou 0.641 < VR1_X < 0.701 et 5.0 < SpMaxA_A < 58.0 ou D/Dtr05 = 58.5 ou D/Dtr07 = 29.6 ou 72.629 < MWC05 < 72.93 ou 1.429 < X2v < 1.431 ou 11.331 < X1Mad < 11.413 ou 4.5 < IC3 < 4.509 ou 10.448 < IC5 < 10.47 ou 2.59 < BIC1 < 2.596 ou 5.107 < Ho_X < 5.124 ou 3.681 < WiA_Dt < 3.685 ou 3.468 < VR1_D/Dt < 3.484 ou 2.058 < VR2_Dz(Z) < 2.062 et 38.273 < SRW02 ou 0.338 < SpPosA_Dt < 0.341 et 0.619 < SpPos_Dz(Z) ou 4.74 < Sv < 4.755 ou 1.559 < SpAD_H2 < 1.561 |
51.2 | 191 | 232 | 332 | |
| 19 | Oily | 8.515 < IVDE ou 6.447 < VE2_D < 6.6 et 0.101 < SM3_Dt < 0.203 ou 1.151 < CID < 1.155 ou 0.641 < VR1_X < 0.701 et 5.0 < SpMaxA_A < 58.0 ou D/Dtr05 = 58.5 ou D/Dtr07 = 29.6 ou 58.532 < MWC01 < 58.768 ou 72.629 < MWC05 < 72.93 ou 1.429 < X2v < 1.431 ou 11.331 < X1Mad < 11.413 ou 1.004 < IC1 < 1.056 ou 4.5 < IC3 < 4.509 ou 10.448 < IC5 < 10.47 ou 2.59 < BIC1 < 2.596 ou 5.107 < Ho_X < 5.124 ou 3.681 < WiA_Dt < 3.685 ou 3.468 < VR1_D/Dt < 3.484 ou 2.058 < VR2_Dz(Z) < 2.062 et 38.273 < SRW02 ou 0.338 < SpPosA_Dt < 0.341 et 0.619 < SpPos_Dz(Z) ou 4.74 < Sv < 4.755 ou 1.559 < SpAD_H2 < 1.561 |
51.2 | 191 | 232 | 332 | |
| 20 | Fatty | 9.888 < SM2_X < 9.931 ou 0.093 < SM5_Dt et 1.535 < piPC06 < 1.733 ou 13.75 < X0v < 16.792 et 0.63 < SpMax_Dt < 0.713 ou 0.255 < X% < 0.257 ou 28.658 < SRW04 < 28.661 ou 117.758 < SRW08 < 118.13 ou 527.0 < X4sol < 528.0 ou 5401.0 < RDSQ < 5472.0 ou 42.191 < TIC1 < 42.308 ou 3.95 < SpPos_H2 < 3.958 ou 4.67 < WiA_Dt < 4.671 et 0.038 < Yindex < 0.077 et 2.094 < IC3 ou SM6_H2 = 0.257 ou EE_Dt = 0.168 et 0.452 < S0K < 0.55 |
48.6 | 87 | 113 | 153 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| J_H2 | Balaban-like index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| X1Mad | connectivity topochemical index | Connectivity indices | Randic-like connectivity indices | |
| Chi_D | Randic-like index from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| BAC | Balaban centric index | Topological indices | Centric indices | |
| SpMax_Dt | leading eigenvalue from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| SpPos_X | spectral positive sum from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| VE1_Dt | coefficient sum of the last eigenvector from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| MW | molecular weight | Constitutional indices | Basic descriptors | |
| VE3_Dt | logarithmic coefficient sum of the last eigenvector from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| X0A | average connectivity index of order 0 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| SM3_Dt | spectral moment of order 3 from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| RDSQ | reciprocal distance sum inverse Randic-like index | Connectivity indices | Randic-like connectivity indices | |
| IDET | total information content on the distance equality | Information indices | Basic descriptors | |
| VE2_X | average coefficient of the last eigenvector from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SM5_Dt | spectral moment of order 5 from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| EE_Dt | Estrada-like index (log function) from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| X4v | valence connectivity index of order 4 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| SM1_Dz(Z) | spectral moment of order 1 from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| Ho_D/Dt | Hosoya-like index (log function) from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| Wi_D | Wiener-like index from topological distance matrix (Wiener index) | 2D matrix-based descriptors | Topological distance matrix (D) | |
| S0K | Kier symmetry index | Information indices | Basic descriptors | |
| ON1V | overall modified Zagreb index of order 1 by valence vertex degrees | Topological indices | Vertex degree-based indices | |
| VR3_D/Dt | logarithmic Randic-like eigenvector-based index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| nR05 | number of 5-membered rings | Ring descriptors | Basic descriptors | |
| nR03 | number of 3-membered rings | Ring descriptors | Basic descriptors | |
| VE2_D | average coefficient of the last eigenvector from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| H_Dt | Harary-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| J_D/Dt | Balaban-like index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| WiA_Dz(Z) | average Wiener-like index from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| HDcpx | graph distance complexity index (log function) | Information indices | Basic descriptors | |
| BIC3 | Bond Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| SpAD_H2 | spectral absolute deviation from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| BIC1 | Bond Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| IDE | mean information content on the distance equality | Information indices | Basic descriptors | |
| Vindex | Balaban V index | Information indices | Basic descriptors | |
| SpPosLog_X | logarithmic spectral positive sum from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| CIC3 | Complementary Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| Dz | Pogliani index | Topological indices | Vertex degree-based indices | |
| VR3_H2 | logarithmic Randic-like eigenvector-based index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| VE2_D/Dt | average coefficient of the last eigenvector from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| IDDE | mean information content on the distance degree equality | Information indices | Basic descriptors | |
| ON0V | overall modified Zagreb index of order 0 by valence vertex degrees | Topological indices | Vertex degree-based indices | |
| SNar | Narumi simple topological index (log function) | Topological indices | Vertex degree-based indices | |
| Psi_i_1 | intrinsic state pseudoconnectivity index - type 1 | Topological indices | E-state indices | |
| MPC06 | molecular path count of order 6 | Walk and path counts | Path counts | |
| PHI | Kier flexibility index | Topological indices | Path/walk indices | |
| SpPosLog_D | logarithmic spectral positive sum from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| MPC02 | molecular path count of order 2 (Gordon-Scantlebury index) | Walk and path counts | Path counts | |
| SpPos_H2 | spectral positive sum from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| X4 | connectivity index of order 4 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| X2 | connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| X0sol | solvation connectivity index of order 0 | Connectivity indices | Solvation connectivity indices | |
| SpAD_X | spectral absolute deviation from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| X2v | valence connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| ChiA_Dt | average Randic-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| Ho_X | Hosoya-like index (log function) from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| VR1_X | Randic-like eigenvector-based index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| X% | percentage of halogen atoms | Constitutional indices | Basic descriptors | |
| X2sol | solvation connectivity index of order 2 | Connectivity indices | Solvation connectivity indices | |
| SM5_Dz(Z) | spectral moment of order 5 from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| IC5 | Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| VR3_D | logarithmic Randic-like eigenvector-based index from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| X2Av | average valence connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| SRW10 | self-returning walk count of order 10 | Walk and path counts | Self-returning walk counts | |
| IC3 | Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| MWC09 | molecular walk count of order 9 | Walk and path counts | Walk counts | |
| IC1 | Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| MWC07 | molecular walk count of order 7 | Walk and path counts | Walk counts | |
| X4sol | solvation connectivity index of order 4 | Connectivity indices | Solvation connectivity indices | |
| MWC05 | molecular walk count of order 5 | Walk and path counts | Walk counts | |
| piPC06 | molecular multiple path count of order 6 | Walk and path counts | Multiple path counts | |
| MWC03 | molecular walk count of order 3 | Walk and path counts | Walk counts | |
| piPC04 | molecular multiple path count of order 4 | Walk and path counts | Multiple path counts | |
| MWC01 | molecular walk count of order 1 | Walk and path counts | Walk counts | |
| piPC02 | molecular multiple path count of order 2 | Walk and path counts | Multiple path counts | |
| VR1_D | Randic-like eigenvector-based index from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| SM2_D/Dt | spectral moment of order 2 from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| SpPosA_Dt | normalized spectral positive sum from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| ZM1MulPer | first Zagreb index by multiplicative perturbation vertex degrees | Topological indices | Vertex degree-based indices | |
| X0Av | average valence connectivity index of order 0 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| SRW08 | self-returning walk count of order 8 | Walk and path counts | Self-returning walk counts | |
| SpMaxA_H2 | normalized leading eigenvalue from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| CID | Randic ID number | Walk and path counts | ID numbers | |
| SRW06 | self-returning walk count of order 6 | Walk and path counts | Self-returning walk counts | |
| SpMAD_Dt | spectral mean absolute deviation from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| XMOD | modified Randic index | Connectivity indices | Randic-like connectivity indices | |
| SRW04 | self-returning walk count of order 4 | Walk and path counts | Self-returning walk counts | |
| SRW02 | self-returning walk count of order 2 | Walk and path counts | Self-returning walk counts | |
| HyWi_Dt | hyper-Wiener-like index (log function) from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| VR2_Dz(Z) | normalized Randic-like eigenvector-based index from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| SIC3 | Structural Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| SpMaxA_Dz(Z) | normalized leading eigenvalue from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| SIC1 | Structural Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| TIC3 | Total Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| TIC1 | Total Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| SpPosLog_D/Dt | logarithmic spectral positive sum from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| Yindex | Balaban Y index | Information indices | Basic descriptors | |
| SM6_X | spectral moment of order 6 from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| J_X | Balaban-like index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| NRS | number of ring systems | Ring descriptors | Basic descriptors | |
| SM3_Dz(Z) | spectral moment of order 3 from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| IVDE | mean information content on the vertex degree equality | Information indices | Basic descriptors | |
| D/Dtr07 | distance/detour ring index of order 7 | Ring descriptors | Basic descriptors | |
| D/Dtr05 | distance/detour ring index of order 5 | Ring descriptors | Basic descriptors | |
| X0v | valence connectivity index of order 0 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| WiA_Dt | average Wiener-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| VE1_Dz(Z) | coefficient sum of the last eigenvector from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| SpMaxA_A | normalized leading eigenvalue from adjacency matrix | 2D matrix-based descriptors | Adjacency matrix (A) | |
| SM4_X | spectral moment of order 4 from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| S2K | 2-path Kier alpha-modified shape index | Topological indices | Path/walk indices | |
| SpMaxA_D/Dt | normalized leading eigenvalue from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| Mv | mean atomic van der Waals volume (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| SM6_H2 | spectral moment of order 6 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| J_D | Balaban-like index from topological distance matrix (Balaban distance connectivity index) | 2D matrix-based descriptors | Topological distance matrix (D) | |
| Sv | sum of atomic van der Waals volumes (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| Mp | mean atomic polarizability (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| VR1_D/Dt | Randic-like eigenvector-based index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| Chi_X | Randic-like index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SM2_X | spectral moment of order 2 from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SpPos_Dz(Z) | spectral positive sum from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| SM4_D | spectral moment of order 4 from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| SpAD_D/Dt | spectral absolute deviation from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) |