| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | 205.116 < BAC < 206.783 ou 233.23 < MWC03 < 235.11 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 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 5.669 < SpAD_D/Dt < 5.741 ou 2.357 < VR1_D/Dt < 2.406 ou 1.459 < WiA_Dz(Z) < 1.971 |
77.15 | 1108 | 1213 | 1331 | ||
| 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 Chi_X = 3.135 |
76.78 | 1098 | 1119 | 1409 | ||
| 3 | 3.781 < IC3 et 0.415 < HyWi_Dt < 5.881 ou 16.938 < Mv < 18.149 ou 49.439 < MWC01 < 49.757 ou 110.82 < MWC03 < 116.87 ou 0.458 < MPC06 < 0.746 ou 9.0 < X4v < 9.065 ou 1441.0 < X4sol < 1506.0 ou 13.675 < IDET ou IVDE < 1.765 ou 2.214 < IC1 < 2.355 ou 2.944 < VR1_D < 6.26 ou 7.092 < J_H2 < 7.27 ou SpMaxA_H2 = 1.953 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 |
71.3 | 1024 | 1332 | 1128 | ||
| 4 | Vanilin | 19.403 < Mv < 19.516 ou 1.267 < VE2_X < 1.292 et 11.574 < Mp < 14.625 et 1.511 < IC3 < 3.461 ou VR3_X = 3.342 et 10.0 < D/Dtr11 et 2.949 < SpPosLog_H2 < 4.385 |
69.23 | 18 | 26 | 18 | |
| 5 | Piney | 3.1 < D/Dtr11 et VAR < 0.0 et 1.372 < IC1 < 1.846 et 0.265 < SM4_H2 < 0.332 et 1.792 < SpPos_Dz(Z) < 1.924 ou Wi_D = 6.845 et 0.064 < VR1_H2 et 4.135 < H_Dt et 0.08 < SM3_Dt ou 0.38 < HDcpx < 0.387 et 30.621 < MAXDP |
68.96 | 20 | 29 | 20 | |
| 6 | 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 | |
| 7 | 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 | |
| 8 | ZM1MulPer = 12.0 ou ON1V = 11.0 ou 23.893 < Psi_i_1 < 39.263 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 |
60.65 | 871 | 1333 | 974 | ||
| 9 | 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 | |
| 10 | Sour | 0.071 < X% < 0.281 et 18.0 < IAC < 448.0 et 0.2 < HDcpx < 0.305 et 2.132 < IC1 < 3.046 ou 2.899 < BIC1 < 2.91 et 26.3 < D/Dtr07 et 8.181 < IC5 < 22.211 et 0.149 < VR1_X < 0.483 ou 0.971 < SpAD_A < 0.983 et 72.12 < MW < 244.41 et 0.096 < EE_Dt < 0.207 |
57.57 | 19 | 25 | 27 | |
| 11 | Ethereal | SpPos_X < 1.609 et ChiA_Dt < 1.216 ou 0.294 < SpPosA_Dt < 0.303 et 0.5 < IC1 < 2.324 et 0.918 < VR2_Dz(Z) < 2.597 ou 175.12 < MWC03 < 175.22 ou 32.948 < X2 < 33.315 ou 8.158 < X0A < 8.188 ou 3669.0 < X4sol < 3693.0 ou 14.5 < TIC3 < 14.833 ou 1.815 < BIC1 < 2.129 et EE_Dt < 0.252 ou 7.675 < Chi_D < 7.678 et nR05 < 0.0 ou 0.863 < VE2_D/Dt < 0.918 et S0K < 0.568 ou 13.651 < SpMaxA_Dz(Z) < 14.897 et 0.942 < IVDE ou 0.363 < IDET < 0.606 ou Ho_D/Dt = 3.678 |
57.51 | 111 | 144 | 160 | |
| 12 | Rose | 0.093 < VR1_H2 < 0.118 et 3.1 < VR1_D/Dt < 4.076 ou 2.403 < IC3 < 2.645 et 1.893 < TIC5 < 2.456 et 7.223 < J_D < 8.79 ou 79.559 < MAXDP < 81.709 ou 57.793 < X2 < 58.078 ou 19.554 < X1Mad < 19.906 ou 3.782 < H_Dz(Z) < 3.783 ou 0.985 < VE1_Dz(Z) < 0.989 et 0.65 < SpPos_Dz(Z) < 1.601 ou 4.328 < SpAD_X < 4.343 ou 1.067 < VE2_X < 1.068 ou 7.0 < SpPos_H2 < 7.043 ou 67.494 < SpPosLog_D/Dt < 67.805 et PW5 < 30.462 ou 7.759 < CIC5 < 7.76 et 8.0 < RFD et IC1 < 2.03 ou 31.092 < TIC1 < 31.148 |
55.35 | 124 | 176 | 172 | |
| 13 | Caramelic | ON0V = 5.0 ou X4Av = 8.0 et 1.056 < VE2_X < 1.296 et 2.511 < VR2_Dz(Z) ou MW = 158.22 ou 14.832 < Sp < 14.923 ou MWC09 = 220.0 et 6.149 < Sv ou 126.768 < SRW08 < 127.012 ou -0.04 < SIC5 < -0.039 ou 4.486 < Ho_X < 4.505 et 53.87 < SRW06 et 4.939 < IDE |
54.92 | 39 | 55 | 55 | |
| 14 | Citrus | 10.0 < RFD et 0.011 < CIC1 < 0.013 ou 5.322 < IVDE < 5.401 ou 0.47 < S0K < 0.478 ou BIC1 = 5.982 et 67.073 < SRW08 < 167.845 ou 1.426 < X2v < 1.429 et 0.992 < VE1_Dz(Z) < 2.023 ou 6.909 < SIC3 < 6.917 et 0.026 < X% < 0.29 ou IDE = 10.675 et 1.43 < VR2_Dz(Z) < 2.846 ou SM6_H2 = 0.273 et 1.946 < SpPos_X |
53.19 | 50 | 78 | 66 | |
| 15 | Waxy | 0.103 < Vindex < 0.121 et 2.423 < IC3 < 3.482 et 0.105 < SM5_Dt < 0.126 ou MW = 184.36 ou 0.21 < EE_Dt < 0.211 et 4.76 < Sv < 5.32 ou 1.192 < VE2_X < 1.194 et 0.114 < X% < 0.296 et 2.197 < AVS_X < 3.801 |
51.47 | 35 | 63 | 40 | |
| 16 | Waxy | 0.103 < Vindex < 0.121 et 2.423 < IC3 < 3.482 et 0.105 < SM5_Dt < 0.126 ou 0.21 < EE_Dt < 0.211 et 4.76 < Sv < 5.32 ou Sp = 19.036 ou 1.192 < VE2_X < 1.194 et 0.114 < X% < 0.296 et 2.197 < AVS_X < 3.801 |
51.47 | 35 | 63 | 40 | |
| 17 | Waxy | 0.103 < Vindex < 0.121 et 2.423 < IC3 < 3.482 et 0.105 < SM5_Dt < 0.126 ou MW = 184.36 ou 0.21 < EE_Dt < 0.211 et 4.76 < Sv < 5.32 et 0.167 < X% < 0.296 ou 1.192 < VE2_X < 1.194 et 2.197 < AVS_X < 3.801 |
51.47 | 35 | 63 | 40 | |
| 18 | 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 | |
| 19 | 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 | |
| 20 | Spicy | 1.732 < piPC02 < 2.345 et 3.081 < X4 < 3.733 ou 18.692 < PW5 < 22.607 et 0.099 < VE2_H2 < 0.145 ou 783.0 < IAC < 788.0 ou 2.144 < H_Dt < 2.192 et 37.0 < D/Dtr07 < 47.8 ou 0.939 < MPC06 < 0.944 ou X2sol = 1710.0 ou 4.967 < IC3 < 4.999 ou 9.026 < SpPos_D < 9.03 ou 5.133 < SpPosLog_X < 5.149 ou 12.214 < SM2_X < 12.235 ou 4.138 < WiA_Dt < 4.161 ou 2.421 < AVS_D/Dt < 2.44 ou 4.141 < Ho_D/Dt < 4.15 ou 1.248 < VE2_D/Dt < 1.249 ou 2.736 < VR2_Dz(Z) < 2.74 et D/Dtr11 < 13.3 ou BIC1 = 4.011 |
51.09 | 93 | 133 | 142 | |
| 21 | Animal | 3.7 < D/Dtr09 ou CID = 1.076 ou 7.018 < VR3_D/Dt < 7.093 et 698.0 < IAC < 2825.0 et 0.583 < SpMax_Dt ou TPC = 12.5 ou 3.196 < X4 < 3.197 ou 10.362 < SpPosLog_D < 10.363 et -0.007 < CIC1 < 0.13 et SpMaxA_Dz(Z) < 73.059 ou 0.941 < SNar < 0.944 et Ho_X < 4.835 |
50.76 | 33 | 51 | 47 | |
| 22 | Woody | 0.961 < VE2_D/Dt < 1.211 et 1.566 < SpPos_Dz(Z) < 1.944 ou 0.169 < SM6_H2 < 0.186 et 0.5 < X2v < 1.637 ou 64.997 < SRW04 < 65.322 ou 2.141 < SpAD_H2 < 2.151 et 3.22 < IC5 < 24.233 ou 23.284 < Mp < 23.529 et 2.639 < VR2_L < 3.689 ou BAC = 247.207 ou 120.379 < MWC05 < 120.662 ou 3.16 < IVDE < 3.202 ou 3.407 < VR3_X < 3.412 ou 5.864 < VR3_D/Dt < 5.868 et 0.078 < EE_Dt < 0.226 ou 168.216 < SRW08 < 168.468 ou 16.336 < X4v < 16.395 ou 5.758 < SIC3 < 5.772 ou 3.689 < AVS_X < 3.695 ou 1.758 < HyWi_Dt < 1.776 |
50.59 | 171 | 223 | 286 | |
| 23 | Honey | 3.841 < SpPos_X < 3.862 ou 4.15 < SpMaxA_X < 4.706 et 9.507 < IC5 < 15.272 et 0.099 < VR1_H2 < 0.106 ou 1.971 < VR1_X < 2.019 ou 14.958 < Chi_H2 < 15.079 et 0.062 < Yindex ou 1.497 < ChiA_Dt < 1.498 et 1.795 < IC1 ou SRW10 = 6.417 |
50.0 | 33 | 56 | 43 | |
| 24 | Hyacinth | 0.063 < X% et 4.219 < J_X < 4.394 et Ho_X < 3.976 et 0.034 < SM5_Dt < 0.045 ou 6.743 < SpPos_H2 < 6.805 et NRS < 0.0 et 0.27 < HDcpx < 0.322 et 1.147 < VR1_X et 0.106 < EE_Dt ou 250.0 < Psi_e_1d < 252.0 et D/Dtr05 < 55.6 et 2.046 < TIC5 |
50.0 | 19 | 31 | 26 | |
| 25 | Balsamic | 8.0 < ZM1MulPer ou 27.134 < TIC1 < 28.298 et 2.236 < piPC02 < 3.674 et 29.5 < TIC3 ou 106.0 < BAC < 106.15 ou 4.303 < SpPosLog_X < 4.341 et 2.55 < WiA_Dz(Z) < 4.037 ou 251.493 < SRW08 < 254.889 ou 12.384 < SIC3 < 12.63 ou 4.216 < SpPos_X < 4.219 ou 6.124 < SpAD_X < 6.241 ou 2.924 < H_Dt < 2.929 ou 1.783 < ChiA_Dt < 1.786 ou 39.595 < J_D/Dt < 39.696 ou 5.243 < SpAD_D/Dt < 5.253 ou 3.239 < VR1_D/Dt < 3.245 et 820.0 < X4sol < 8365.0 et 0.074 < EE_Dt < 0.218 ou 5.416 < SM6_D < 5.476 et NRS < 0.0 |
50.0 | 109 | 152 | 175 | |
| 26 | Balsamic | 8.0 < ZM1MulPer et 2.236 < piPC02 < 3.674 ou 27.134 < TIC1 < 28.298 et 29.5 < TIC3 ou 106.0 < BAC < 106.15 ou 4.303 < SpPosLog_X < 4.341 et 2.55 < WiA_Dz(Z) < 4.037 ou 251.493 < SRW08 < 254.889 ou 12.384 < SIC3 < 12.63 ou 4.216 < SpPos_X < 4.219 ou 6.124 < SpAD_X < 6.241 ou 2.924 < H_Dt < 2.929 ou 1.783 < ChiA_Dt < 1.786 ou 39.595 < J_D/Dt < 39.696 ou 5.243 < SpAD_D/Dt < 5.253 ou 3.239 < VR1_D/Dt < 3.245 et 820.0 < X4sol < 8365.0 et Yindex < 0.105 et 0.074 < EE_Dt < 0.218 ou 5.416 < SM6_D < 5.476 |
50.0 | 111 | 152 | 181 | |
| 27 | 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 |
48.82 | 187 | 232 | 338 | |
| 28 | 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 |
48.82 | 187 | 232 | 338 | |
| 29 | Gassy | D/Dtr09 < 4.2 et IC3 < 1.061 et 0.983 < IC5 < 2.783 ou 0.925 < IC1 < 0.943 et 2.255 < X4 < 3.866 ou 0.893 < IVDE < 0.942 ou 8.095 < TIC1 < 8.197 ou 6.903 < SIC1 < 6.904 et nO < 25.0 |
48.27 | 28 | 47 | 39 | |
| 30 | Fatty | 0.221 < HDcpx < 0.224 ou 0.093 < SM5_Dt < 0.128 et 1.535 < piPC06 < 1.733 ou 13.75 < X0v < 16.792 et 0.598 < SpMax_Dt < 0.713 ou 9.888 < SM2_X < 9.931 ou 4.67 < WiA_Dt < 4.671 et 2.289 < IC3 ou 0.255 < X% < 0.257 ou 28.658 < SRW04 < 28.661 ou 117.758 < SRW08 < 118.13 ou 42.191 < TIC1 < 42.308 ou SM6_H2 = 0.257 et 290.0 < RDSQ < 11487.0 et 0.04 < Yindex < 0.077 |
46.85 | 82 | 113 | 144 | |
| 31 | Orange | 8.769 < IDDE < 10.716 ou J_D/Dt = 39.192 et X% < 0.267 et Rbrid < 25.0 et 32.3 < D/Dtr07 < 39.1 et 2.7 < D/Dtr11 < 5.1 et 0.048 < Yindex < 0.073 ou SM4_H2 = 0.395 et 7.398 < IVDE et 1.962 < TIC5 < 2.273 |
46.34 | 19 | 32 | 28 | |
| 32 | Medicinal | 0.333 < HDcpx < 0.352 ou 4.447 < SpPos_X < 4.46 ou 2.703 < VR2_Dz(Z) < 2.707 et X% < 0.091 et 1.592 < IC3 < 4.066 et 3.761 < Chi_X < 4.355 et 1.574 < VE1_Dz(Z) < 1.945 ou 4.111 < X4v < 4.116 |
45.83 | 22 | 41 | 29 | |
| 33 | Green et Leafy |
0.234 < SpMAD_Dt < 0.286 et 0.889 < SM5_Dz(Z) < 0.936 ou ZM2V = 2.0 ou 144.258 < SRW08 < 145.126 et 0.958 < CID < 1.321 ou 5.494 < SpAD_D/Dt < 5.495 et 1.431 < IC3 < 3.736 et TIC1 < 46.111 ou 55.019 < SM1_Dz(Z) < 55.071 et 31.0 < D/Dtr07 < 37.5 et VR2_L < 3.091 |
45.45 | 25 | 44 | 36 | |
| 34 | Green et Leafy |
0.234 < SpMAD_Dt < 0.286 et 0.889 < SM5_Dz(Z) < 0.936 ou ZM2V = 2.0 ou 144.258 < SRW08 < 145.126 et 0.958 < CID < 1.321 ou 5.494 < SpAD_D/Dt < 5.495 et 31.0 < D/Dtr07 < 37.5 et 1.431 < IC3 < 3.736 et TIC1 < 46.111 ou 55.019 < SM1_Dz(Z) < 55.071 et VR2_L < 3.091 |
45.45 | 25 | 44 | 36 | |
| 35 | Winey | 6.375 < IDET < 6.636 ou 0.357 < SM4_H2 < 0.373 et 3.622 < IC3 < 4.418 ou 18.5 < D/Dtr11 < 21.4 et 1.922 < WiA_Dz(Z) < 3.547 ou 11.379 < VR3_H2 < 11.486 ou 1.133 < VE2_D/Dt < 1.135 ou 3.769 < H_Dz(Z) < 3.771 et 0.486 < S0K < 0.557 ou 248.42 < SRW06 < 249.31 ou 1.51 < CID < 1.518 ou 9.942 < X0A < 10.009 et 1.643 < VR2_Dz(Z) < 3.318 ou SpMaxA_Dz(Z) = 80.711 et 0.118 < X% < 0.302 et nCIC < 0.0 ou BAC = 151.471 et MPC06 < 4.167 et 1.079 < VE3_Dz(Z) ou SM5_Dt = 0.065 |
45.4 | 84 | 114 | 155 | |
| 36 | Apple | 30.4 < D/Dtr07 < 31.4 et 1.48 < IC1 < 1.757 et 0.048 < SM5_Dt < 0.077 ou 30.651 < SRW04 < 31.651 ou 4.82 < BIC1 < 4.825 ou 0.691 < SM3_Dz(Z) < 0.696 et 1.027 < VE2_X < 1.099 ou 60.056 < TIC1 < 60.521 et 2.281 < WiA_Dz(Z) |
44.87 | 35 | 56 | 57 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| X0v | valence connectivity index of order 0 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| 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)) | |
| MWC05 | molecular walk count of order 5 | Walk and path counts | Walk counts | |
| MWC03 | molecular walk count of order 3 | Walk and path counts | Walk counts | |
| SpMaxA_A | normalized leading eigenvalue from adjacency matrix | 2D matrix-based descriptors | Adjacency matrix (A) | |
| MWC01 | molecular walk count of order 1 | Walk and path counts | Walk counts | |
| SpPosA_Dt | normalized spectral positive sum from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| X4Av | average valence connectivity index of order 4 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| ZM2V | second Zagreb index by valence vertex degrees | Topological indices | Vertex degree-based indices | |
| SM6_H2 | spectral moment of order 6 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| 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)) | |
| SRW08 | self-returning walk count of order 8 | Walk and path counts | Self-returning walk counts | |
| SRW06 | self-returning walk count of order 6 | Walk and path counts | Self-returning walk counts | |
| X2Av | average valence connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| SpPos_X | spectral positive sum from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SpAD_D/Dt | spectral absolute deviation from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| 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 | |
| nR05 | number of 5-membered rings | Ring descriptors | Basic descriptors | |
| 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)) | |
| Psi_e_1d | electrotopological state pseudoconnectivity index - type 1d | Topological indices | E-state indices | |
| nR03 | number of 3-membered rings | Ring descriptors | Basic descriptors | |
| PW5 | path/walk 5 - Randic 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) | |
| SpPos_D | spectral positive sum from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| SpAD_H2 | spectral absolute deviation from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| SNar | Narumi simple topological index (log function) | Topological indices | Vertex degree-based indices | |
| AVS_X | average vertex 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) | |
| X0A | average connectivity index of order 0 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| IDE | mean information content on the distance equality | Information indices | Basic descriptors | |
| Ho_X | Hosoya-like index (log function) from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| Ho_D/Dt | Hosoya-like index (log function) from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| VR2_L | normalized Randic-like eigenvector-based index from Laplace matrix | 2D matrix-based descriptors | Laplace matrix (L) | |
| Dz | Pogliani index | Topological indices | Vertex degree-based indices | |
| SpPosLog_X | logarithmic spectral positive sum from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| VE2_H2 | average coefficient of the last eigenvector from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| X2sol | solvation connectivity index of order 2 | Connectivity indices | Solvation connectivity indices | |
| ON1V | overall modified Zagreb index of order 1 by valence vertex degrees | Topological indices | Vertex degree-based indices | |
| AVS_D/Dt | average vertex sum from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| RDSQ | reciprocal distance sum inverse Randic-like index | Connectivity indices | Randic-like connectivity indices | |
| SpPosLog_D | logarithmic spectral positive sum from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| PHI | Kier flexibility index | Topological indices | Path/walk indices | |
| J_D/Dt | Balaban-like index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| SIC5 | Structural Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| SIC3 | Structural Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| Chi_X | Randic-like index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SIC1 | Structural Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| IC5 | Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| IC3 | Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| IC1 | Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| ON0V | overall modified Zagreb index of order 0 by valence vertex degrees | Topological indices | Vertex degree-based indices | |
| Rbrid | ring bridge count | Ring descriptors | Basic descriptors | |
| VR1_H2 | Randic-like eigenvector-based index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| Chi_D | Randic-like index from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| EE_Dt | Estrada-like index (log function) from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| VE2_X | average coefficient of the last eigenvector from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SpAD_X | spectral absolute deviation from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| H_Dz(Z) | Harary-like index 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 | |
| VE2_D | average coefficient of the last eigenvector 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) | |
| SpPos_H2 | spectral positive sum from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| VR3_D/Dt | logarithmic Randic-like eigenvector-based index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| SpAD_A | spectral absolute deviation from adjacency matrix | 2D matrix-based descriptors | Adjacency matrix (A) | |
| VE2_D/Dt | average coefficient of the last eigenvector from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| IDET | total information content on the distance equality | Information indices | Basic descriptors | |
| IAC | total information index on atomic composition | Information indices | Basic descriptors | |
| J_X | Balaban-like index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| ZM1MulPer | first Zagreb index by multiplicative perturbation vertex degrees | Topological indices | Vertex degree-based indices | |
| RFD | ring fusion density | Ring descriptors | Basic descriptors | |
| Chi_H2 | Randic-like index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| 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)) | |
| 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)) | |
| H_Dt | Harary-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| NRS | number of ring systems | Ring descriptors | Basic descriptors | |
| 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)) | |
| D/Dtr11 | distance/detour ring index of order 11 | Ring descriptors | Basic descriptors | |
| piPC06 | molecular multiple path count of order 6 | Walk and path counts | Multiple path counts | |
| J_D | Balaban-like index from topological distance matrix (Balaban distance connectivity index) | 2D matrix-based descriptors | Topological distance matrix (D) | |
| Mv | mean atomic van der Waals volume (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| piPC04 | molecular multiple path count of order 4 | Walk and path counts | Multiple path counts | |
| piPC02 | molecular multiple path count of order 2 | Walk and path counts | Multiple path counts | |
| Mp | mean atomic polarizability (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| TIC5 | Total Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| TIC3 | Total Information Content index (neighborhood symmetry of 3-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) | |
| TIC1 | Total Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| MPC06 | molecular path count of order 6 | Walk and path counts | Path counts | |
| X1Mad | connectivity topochemical index | Connectivity indices | Randic-like connectivity indices | |
| MPC02 | molecular path count of order 2 (Gordon-Scantlebury index) | Walk and path counts | Path counts | |
| D/Dtr09 | distance/detour ring index of order 9 | Ring descriptors | Basic descriptors | |
| IDDE | mean information content on the distance degree equality | Information indices | Basic descriptors | |
| D/Dtr07 | distance/detour ring index of order 7 | Ring descriptors | Basic descriptors | |
| 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)) | |
| D/Dtr05 | distance/detour ring index of order 5 | Ring descriptors | Basic descriptors | |
| Wi_D | Wiener-like index from topological distance matrix (Wiener index) | 2D matrix-based descriptors | Topological distance matrix (D) | |
| SM3_Dt | spectral moment of order 3 from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| MW | molecular weight | Constitutional indices | Basic descriptors | |
| Psi_i_1 | intrinsic state pseudoconnectivity index - type 1 | Topological indices | E-state indices | |
| SpMAD_Dt | spectral mean absolute deviation from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| ChiA_Dt | average Randic-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| VE3_Dt | logarithmic coefficient sum of the last eigenvector from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| BIC3 | Bond Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| TPC | total path count | Walk and path counts | ID numbers | |
| BIC1 | Bond Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| HyWi_Dt | hyper-Wiener-like index (log function) from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| SM4_H2 | spectral moment of order 4 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| 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)) | |
| VR3_X | logarithmic Randic-like eigenvector-based index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| X4sol | solvation connectivity index of order 4 | Connectivity indices | Solvation connectivity indices | |
| nCIC | number of rings (cyclomatic number) | Ring descriptors | Basic descriptors | |
| HDcpx | graph distance complexity index (log function) | Information indices | Basic descriptors | |
| VR1_X | Randic-like eigenvector-based index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| VE3_Dz(Z) | logarithmic 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)) | |
| S0K | Kier symmetry index | Information indices | Basic descriptors | |
| X4v | valence connectivity index of order 4 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| VR3_D | logarithmic Randic-like eigenvector-based index from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| SpPosLog_H2 | logarithmic spectral positive sum from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| WiA_Dt | average Wiener-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| VR1_D | Randic-like eigenvector-based index from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| J_H2 | Balaban-like index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| VAR | variation | Topological indices | Distance-based indices | |
| X4 | connectivity index of order 4 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| Yindex | Balaban Y index | Information indices | Basic descriptors | |
| X2 | connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| VR3_H2 | logarithmic Randic-like eigenvector-based index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| X% | percentage of halogen atoms | Constitutional indices | Basic descriptors | |
| CIC5 | Complementary Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| SpMax_Dt | leading eigenvalue from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| CID | Randic ID number | Walk and path counts | ID numbers | |
| CIC1 | Complementary Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| X2v | valence connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| MAXDP | maximal electrotopological positive variation | Topological indices | E-state indices | |
| VR1_D/Dt | Randic-like eigenvector-based index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| nO | number of Oxygen atoms | Constitutional indices | Basic descriptors | |
| SpMaxA_H2 | normalized leading eigenvalue from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| SM2_X | spectral moment of order 2 from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SM6_D | spectral moment of order 6 from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| SpMaxA_X | normalized leading eigenvalue from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| BAC | Balaban centric index | Topological indices | Centric indices | |
| SM5_Dt | spectral moment of order 5 from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| Vindex | Balaban V index | Information indices | Basic descriptors | |
| Sv | sum of atomic van der Waals volumes (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| SRW10 | self-returning walk count of order 10 | Walk and path counts | Self-returning walk counts | |
| Sp | sum of atomic polarizabilities (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| MWC09 | molecular walk count of order 9 | Walk and path counts | Walk counts |