| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | X% < 0.161 ou 130.15 < BAC < 133.569 ou 179.32 < MWC03 < 180.88 ou 103.091 < SRW02 < 104.667 ou 105.32 < SRW06 < 112.74 ou 59.287 < SRW08 < 61.985 ou 1.667 < MPC06 < 1.708 ou 2.35 < X2v < 2.404 ou 1412.0 < RDSQ < 1458.0 ou 7.363 < IDET < 7.6 ou 4.12 < IC3 < 4.165 ou 7.003 < IC5 < 7.218 ou 1.794 < TIC5 < 1.858 ou 1.318 < BIC3 < 1.325 ou 8.416 < VR3_D < 8.547 ou 0.363 < VR1_X < 0.448 ou 2.658 < WiA_H2 < 2.722 ou 2.491 < H_Dt < 2.652 ou 1.133 < HyWi_Dt < 1.223 ou 0.828 < SpPosA_Dt < 0.855 ou 0.732 < SpMax_Dt ou 0.123 < SM3_Dt < 0.125 ou SM5_Dt < 0.071 ou 5.345 < Ho_D/Dt < 5.715 ou 3.087 < VR1_D/Dt < 3.096 ou 2.222 < SpAD_Dz(Z) < 2.379 |
97.07 | 1558 | 1576 | 1587 | ||
| 2 | 201.74 < MWC03 < 204.02 ou 137.969 < MWC05 < 138.055 ou 59.651 < SRW04 < 62.638 ou 99.96 < SRW06 < 112.74 ou 53.922 < SRW08 < 72.392 ou 2.639 < MPC06 < 2.75 ou 50.514 < X2 < 50.884 ou 218.0 < X4A < 238.0 ou 14.875 < X4v < 15.219 ou 55.0 < X0Av < 57.0 ou 818.0 < X4sol < 854.0 ou 0.224 < HDcpx < 0.232 ou 0.111 < Vindex < 0.113 ou 0.036 < Yindex < 0.037 ou IC1 < 1.133 ou 5.312 < IC5 < 6.618 ou 38.151 < TIC1 < 39.846 ou 2.521 < TIC5 < 2.528 ou 6.3 < SIC3 < 6.503 ou 1.359 < BIC3 < 1.427 ou 1.128 < VE2_X ou SM2_H2 < 0.502 ou SM6_H2 = 0.237 ou 1.094 < H_Dt < 1.441 ou 1.714 < ChiA_Dt < 1.745 ou 0.743 < SpPosA_Dt < 0.766 ou 0.062 < SM5_Dt < 0.064 ou 27.791 < SpPosLog_D/Dt < 37.411 ou 5.101 < SpAD_D/Dt < 5.121 ou 8.181 < SM2_D/Dt ou 0.734 < SM3_Dz(Z) < 0.756 |
96.94 | 1556 | 1575 | 1586 | ||
| 3 | 19.224 < Sp ou nR05 = 1.0 ou 46.2 < MWC03 < 55.52 ou 36.727 < SRW02 < 41.273 ou 23.661 < SRW04 < 24.433 ou 4.95 < MPC02 < 5.367 ou MPC04 = 1.778 ou 1.639 < MPC06 < 1.729 ou 668.0 < X4sol < 734.0 ou 7.377 < IDE < 7.416 ou 2.337 < IC1 < 2.6 ou 4.81 < IC5 < 5.042 ou 18.482 < TIC1 < 20.087 ou 1.021 < BIC3 < 1.028 ou 0.483 < VR1_X < 0.52 ou 0.464 < SM2_H2 < 0.49 ou 0.1 < VR1_H2 < 0.106 ou SpMax_Dt < 0.558 ou 3.55 < SM2_D/Dt < 3.59 ou SM3_Dz(Z) < 0.677 et 36.97 < MWC05 ou 60.04 < SRW06 < 62.52 ou 0.687 < SpAD_H2 < 0.713 |
96.19 | 1544 | 1545 | 1604 | ||
| 4 | 6.079 < Sv < 6.149 ou 11.0 < nHet < 12.0 ou NRS = 1.0 ou 39.195 < Psi_i_1 < 47.931 ou 230.59 < MWC03 < 232.75 ou 174.46 < SRW06 < 179.92 ou 2.398 < X4 < 3.131 ou 1964.0 < XMOD < 2058.0 ou 186.0 < X1MulPer < 196.0 ou 3.782 < IDET < 3.868 ou 3.159 < IC3 < 3.209 ou 13.68 < IC5 < 15.183 ou 14.229 < SIC1 < 14.789 ou 4.76 < BIC1 < 4.796 ou 4.654 < Ho_D < 4.673 ou 6.184 < SM4_D < 6.196 ou SpMaxA_X < 4.15 ou 1.163 < VE2_X < 1.221 ou 5.744 < SpPosLog_H2 < 5.817 ou 3.577 < SM2_D/Dt < 3.888 |
95.2 | 1528 | 1537 | 1596 | ||
| 5 | X0v < 7.923 et X2v < 1.476 ou 230.33 < MW < 238.36 ou nAT = 40.0 ou 220.0 < Psi_e_1d < 236.0 ou 137.885 < BAC < 143.736 ou 65.439 < MWC01 < 65.735 ou 54.987 < SRW04 < 55.322 ou 232.56 < SRW06 < 234.8 ou 181.136 < SRW08 < 197.171 ou 1.801 < piPC08 < 1.813 ou 1.441 < CID < 1.498 ou 5.148 < X4 < 5.222 ou 1888.0 < X2sol < 1941.0 ou 4740.0 < X4sol < 5112.0 ou 2.014 < IC1 < 2.071 ou 1.703 < BIC3 < 1.804 ou 62.0 < SpMaxA_A ou 1.15 < HyWi_Dt < 1.194 ou 1.242 < SpPosA_Dt ou 62.311 < SpPosLog_D/Dt < 63.786 ou 7.081 < SpAD_D/Dt < 7.086 ou 3.047 < SpAD_Dz(Z) < 3.122 ou 1.562 < Ho_Dz(Z) < 1.573 |
93.27 | 1497 | 1513 | 1589 | ||
| 6 | 35.1 < D/Dtr07 < 35.5 ou 122.632 < MWC05 < 130.038 ou 130.2 < SRW06 < 132.8 ou MPC10 = 32.0 ou 7.353 < X0v < 7.941 ou 769.0 < X2sol < 816.0 ou 3.872 < IDDE < 4.031 ou 0.152 < Vindex < 0.156 ou 2.001 < IC1 < 3.505 ou 34.0 < TIC3 < 35.417 ou 7.836 < SIC3 < 7.928 ou 2.157 < ChiA_Dt < 2.235 ou 0.283 < SpMAD_Dt < 0.29 ou SpPos_Dz(Z) < 1.661 ou 1.996 < VE1_Dz(Z) < 2.126 |
90.96 | 1460 | 1466 | 1599 | ||
| 7 | 0.212 < X% < 0.234 ou 128.0 < MWC09 < 130.0 ou 1.202 < CID < 1.219 ou 1668.0 < X4sol < 2071.0 ou IDDE < 9.999 ou 2.891 < IC3 < 3.235 ou 12.969 < IC5 < 13.065 ou 63.139 < TIC1 < 66.259 ou 5.226 < BIC1 < 5.228 ou 1.973 < BIC3 < 1.992 ou 9.594 < SpPosLog_D < 9.625 ou 0.492 < SM2_H2 < 0.501 ou 3.276 < H_Dt < 3.452 ou 0.145 < SM3_Dt < 0.146 ou 5.61 < Ho_D/Dt < 5.687 |
89.9 | 1443 | 1457 | 1591 | ||
| 8 | ou Hyacinth |
ZM2V < 1.0 et 0.93 < SM5_Dz(Z) < 1.034 ou 5.632 < Sv < 5.661 ou 0.242 < X% ou 147.5 < MWC03 < 150.69 ou 5.838 < IDET < 6.014 ou 1.711 < IC1 < 1.744 ou 5.914 < SIC3 < 5.937 ou 0.341 < SM4_H2 < 0.346 ou VE2_D/Dt < 1.075 et CID < 3.149 ou 85.169 < MWC05 < 86.755 ou 573.0 < X4sol < 588.0 ou 5.848 < IC5 < 6.051 ou 6.297 < SpAD_D/Dt < 6.304 et HyWi_Dt < 5.881 ou 75.0 < X4A < 76.0 |
83.95 | 1345 | 1349 | 1598 | |
| 9 | ou Jasmin |
VR1_X < 2.484 et 0.479 < SM2_H2 < 0.484 ou RFD < 8.0 ou 51.543 < MWC01 < 53.867 ou 57.987 < SRW04 < 61.648 ou 81.0 < X4A < 86.0 ou 4054.0 < RDSQ < 4170.0 ou 10.826 < SIC3 < 11.19 ou 8.791 < J_D < 8.823 ou 0.59 < SpMax_Dt < 0.593 et PCR < 10.0 ou 1.093 < CID < 1.102 ou 5.529 < BIC1 < 5.55 ou 1.612 < BIC3 < 1.654 ou 2.714 < HyWi_Dt < 2.949 ou 0.495 < SpPosA_Dt < 0.503 |
77.1 | 1236 | 1239 | 1600 | |
| 10 | Ethereal ou |
IDDE < 5.814 ou 1.687 < IC1 < 1.771 ou 5.574 < BIC1 < 5.599 ou 7.385 < Chi_D < 7.408 ou 2.036 < HyWi_Dt < 3.223 ou 2.037 < VR2_Dz(Z) < 2.251 et X% < 0.308 ou 1.465 < ChiA_Dt < 1.525 et PHI < 19.858 ou 2.942 < IVDE < 3.342 ou 2.747 < SpPosLog_H2 < 2.832 ou SM5_Dt = 0.06 |
75.0 | 1188 | 1192 | 1580 | |
| 11 | Ethereal ou |
IDDE < 5.814 ou 1.687 < IC1 < 1.771 ou 5.574 < BIC1 < 5.599 ou 7.385 < Chi_D < 7.408 ou 2.036 < HyWi_Dt < 3.223 ou 2.037 < VR2_Dz(Z) < 2.251 et X% < 0.308 ou 1.465 < ChiA_Dt < 1.525 ou SM5_Dt = 0.06 et PHI < 19.858 ou 2.942 < IVDE < 3.342 ou 2.747 < SpPosLog_H2 < 2.832 |
75.0 | 1188 | 1192 | 1580 | |
| 12 | 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 | |
| 13 | 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 | |
| 14 | 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 | |
| 15 | 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 | |
| 16 | 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 | |
| 17 | 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 | |
| 18 | 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 | |
| 19 | 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 | |
| 20 | 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 | |
| 21 | 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 | |
| 22 | 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 | |
| 23 | 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 | |
| 24 | 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 | |
| 25 | 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 | |
| 26 | 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 | |
| 27 | Animal | 3.7 < D/Dtr09 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 ou CID = 1.076 et SpPos_D/Dt < 3.021 et SpMaxA_Dz(Z) < 73.059 et 0.934 < VE1_Dz(Z) ou 0.941 < SNar < 0.944 |
49.23 | 32 | 51 | 46 | |
| 28 | Gassy | D/Dtr09 < 4.2 et 0.983 < IC5 < 2.889 et 3.801 < SIC1 < 9.253 ou 132.792 < MWC05 < 133.124 ou 0.91 < IVDE < 0.942 ou 0.925 < IC1 < 0.943 ou 8.095 < TIC1 < 8.197 et X0sol < 2.162 et 0.56 < SpMax_Dt < 0.791 |
47.54 | 29 | 47 | 43 | |
| 29 | 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 | |
| 30 | Medicinal | 0.333 < HDcpx < 0.352 ou 4.447 < SpPos_X < 4.46 et 1.574 < VE1_Dz(Z) < 1.894 ou 108.1 < MW < 108.15 ou 198.0 < MWC09 < 199.0 et 1.592 < IC3 < 3.888 ou 6.017 < SIC3 < 6.02 et 0.806 < CID < 1.102 et 0.549 < S0K < 0.613 |
46.15 | 24 | 41 | 35 | |
| 31 | 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 | |
| 32 | 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 | |
| 33 | 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 | |
|---|---|---|---|---|
| J_H2 | Balaban-like 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) | |
| TPC | total path count | Walk and path counts | ID numbers | |
| BAC | Balaban centric index | Topological indices | Centric indices | |
| SpPos_X | spectral positive sum from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SpMax_Dt | leading eigenvalue from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| 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 | |
| RDSQ | reciprocal distance sum inverse Randic-like index | Connectivity indices | Randic-like connectivity indices | |
| SM3_Dt | spectral moment of order 3 from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| 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)) | |
| PCR | ratio of multiple path count over path coun | Walk and path counts | ID numbers | |
| 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 | |
| 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 | |
| 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)) | |
| MPC10 | molecular path count of order 10 | Walk and path counts | Path counts | |
| VR1_H2 | Randic-like eigenvector-based index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| 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 | |
| VAR | variation | Topological indices | Distance-based indices | |
| Vindex | Balaban V index | Information indices | Basic descriptors | |
| Dz | Pogliani index | Topological indices | Vertex degree-based indices | |
| CIC1 | Complementary Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| VE2_D/Dt | average coefficient of the last eigenvector from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| ZM2V | second Zagreb index by valence vertex degrees | Topological indices | Vertex degree-based indices | |
| ON0V | overall modified Zagreb index of order 0 by valence vertex degrees | Topological indices | Vertex degree-based indices | |
| IDDE | mean information content on the distance degree equality | Information indices | Basic descriptors | |
| 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 | |
| MPC04 | molecular path count of order 4 | 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 | |
| VR3_X | logarithmic Randic-like eigenvector-based index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| X2 | connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| X4A | average connectivity index of order 4 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| X0sol | solvation connectivity index of order 0 | Connectivity indices | Solvation connectivity indices | |
| X4Av | average valence connectivity index of order 4 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| X2v | valence connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| SpPosLog_H2 | logarithmic spectral positive sum from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| ChiA_Dt | average Randic-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| AVS_X | average vertex sum from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| 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) | |
| Psi_e_1d | electrotopological state pseudoconnectivity index - type 1d | Topological indices | E-state indices | |
| X% | percentage of halogen atoms | Constitutional indices | Basic descriptors | |
| X2sol | solvation connectivity index of order 2 | Connectivity indices | Solvation connectivity indices | |
| WiA_H2 | average Wiener-like index 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)) | |
| VR2_L | normalized Randic-like eigenvector-based index from Laplace matrix | 2D matrix-based descriptors | Laplace matrix (L) | |
| nAT | number of atoms | Constitutional indices | Basic descriptors | |
| 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) | |
| 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 | |
| X4sol | solvation connectivity index of order 4 | Connectivity indices | Solvation connectivity indices | |
| piPC08 | molecular multiple path count of order 8 | Walk and path counts | Multiple path counts | |
| 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 | |
| SpPos_D/Dt | spectral positive sum from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| MWC01 | molecular walk count of order 1 | Walk and path counts | Walk counts | |
| SpAD_A | spectral absolute deviation from adjacency matrix | 2D matrix-based descriptors | Adjacency matrix (A) | |
| nHet | number of heteroatoms | Constitutional indices | Basic descriptors | |
| ZM1MulPer | first Zagreb index by multiplicative perturbation vertex degrees | Topological indices | Vertex degree-based indices | |
| Ho_D | Hosoya-like index (log function) 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) | |
| X0Av | average valence connectivity index of order 0 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| X1MulPer | multiplicative perturbation connectivity index | Connectivity indices | Randic-like connectivity indices | |
| D/Dtr11 | distance/detour ring index of order 11 | Ring descriptors | Basic descriptors | |
| SRW08 | self-returning walk count of order 8 | Walk and path counts | Self-returning walk counts | |
| CID | Randic ID number | Walk and path counts | ID numbers | |
| SpAD_Dz(Z) | spectral absolute deviation from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| 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) | |
| RFD | ring fusion density | Ring descriptors | Basic descriptors | |
| 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 | |
| SIC5 | Structural Information Content index (neighborhood symmetry of 5-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) | |
| Chi_H2 | Randic-like index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| 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)) | |
| SpMaxA_X | normalized leading eigenvalue from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| 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 | |
| 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 | |
| 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) | |
| SM2_H2 | spectral moment of order 2 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| Yindex | Balaban Y index | Information indices | Basic descriptors | |
| J_X | Balaban-like index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| D/Dtr09 | distance/detour ring index of order 9 | Ring descriptors | Basic descriptors | |
| IAC | total information index on atomic composition | Information indices | 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)) | |
| NRS | number of ring systems | Ring descriptors | Basic descriptors | |
| 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 | |
| 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)) | |
| SpMaxA_A | normalized leading eigenvalue from adjacency matrix | 2D matrix-based descriptors | Adjacency matrix (A) | |
| 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) | |
| Ho_Dz(Z) | Hosoya-like index (log function) from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| Sp | sum of atomic polarizabilities (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| 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)) | |
| Rbrid | ring bridge count | Ring descriptors | Basic descriptors | |
| SM4_D | spectral moment of order 4 from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| MAXDP | maximal electrotopological positive variation | Topological indices | E-state indices | |
| SpAD_D/Dt | spectral absolute deviation from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) |