| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | Fruity | 1.0 < nCsp2 < 3.0 et MAXDP < 74.738 et 1.186 < IC1 < 2.248 et 1.436 < SpAD_A < 3.041 |
52.09 | 460 | 570 | 773 | |
| 2 | Musk | 0.208 < X2v < 0.975 et 9.59 < SIC3 < 12.964 et 7.823 < SpAD_D/Dt < 8.877 |
45.28 | 24 | 52 | 25 | |
| 3 | Pineapple | 1.711 < IC1 < 1.772 et 9.061 < IC5 < 12.316 et 1.028 < VE2_X < 1.053 et 0.069 < SM3_Dt < 0.124 |
43.75 | 28 | 52 | 40 | |
| 4 | Floral | 1.0 < nBnz < 4.0 et 0.447 < SM2_H2 < 0.504 et 0.078 < VR1_H2 < 0.111 et 0.349 < SpPosA_Dt < 1.826 |
41.79 | 372 | 476 | 786 | |
| 5 | Waxy | 1.8 < D/Dtr11 < 5.3 et 0.103 < Vindex < 0.121 et 1.81 < TIC5 < 2.262 et 0.209 < EE_Dt < 0.252 |
39.77 | 35 | 63 | 60 | |
| 6 | Ethereal | 0.5 < IC1 < 2.324 et SpPos_X < 1.609 et VR1_X < 0.446 et ChiA_Dt < 1.216 |
39.4 | 80 | 144 | 139 | |
| 7 | Woody | 0.5 < X2v < 1.637 et 0.569 < S0K < 0.655 et 0.484 < IC1 < 1.992 et 1.099 < SpPosLog_X < 5.557 |
33.7 | 121 | 223 | 257 | |
| 8 | Oily | 1.6 < D/Dtr11 < 6.2 et ON0V < 5.0 et 1.097 < IC1 et 0.116 < VR1_H2 < 0.142 |
31.77 | 102 | 232 | 191 | |
| 9 | Fatty | 0.19 < X% < 0.283 et 2.094 < IC3 et 0.128 < SM3_Dt < 0.18 et 0.619 < SpPos_Dz(Z) < 1.522 |
31.46 | 56 | 113 | 121 | |
| 10 | Green | 0.045 < X% < 0.279 et 0.204 < HyWi_Dt < 1.796 et 0.034 < SM5_Dt < 0.091 et 0.635 < VE1_Dz(Z) < 1.857 |
31.34 | 205 | 357 | 502 | |
| 11 | Camphor | 1.333 < Dz < 1.667 et 0.348 < HDcpx et 1.619 < BIC3 < 2.752 et 4.453 < H_Dt < 6.994 |
31.08 | 23 | 66 | 31 | |
| 12 | Balsamic | 1.0 < nCsp2 et 2.236 < piPC02 < 3.674 et 1.371 < VR1_X < 3.312 et 2.626 < WiA_Dz(Z) < 4.037 |
28.35 | 57 | 152 | 106 | |
| 13 | Herbaceous | 2.8 < D/Dtr11 < 21.1 et 9.648 < SpPosLog_D < 12.09 et 5.049 < VE3_Dt < 8.326 et 3.193 < SM2_D/Dt < 6.709 |
27.94 | 230 | 356 | 697 | |
| 14 | Minty | IAC < 760.0 et 7.899 < SIC1 < 8.521 et 5.016 < VE3_Dt < 5.109 |
25.64 | 20 | 71 | 27 | |
| 15 | Minty | IAC < 760.0 et 7.899 < SIC1 < 8.521 et 5.016 < J_H2 < 5.109 |
25.64 | 20 | 71 | 27 | |
| 16 | Minty | IAC < 760.0 et 7.899 < SIC1 < 8.521 et 30.672 < J_D/Dt < 31.232 |
25.64 | 20 | 71 | 27 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| Vindex | Balaban V index | Information indices | Basic descriptors | |
| nCsp2 | number of sp2 hybridized Carbon atoms | Constitutional indices | Basic descriptors | |
| VE3_Dt | logarithmic coefficient sum of the last eigenvector 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) | |
| VR1_H2 | Randic-like eigenvector-based index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| 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) | |
| IC5 | Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| H_Dt | Harary-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| 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 | |
| SIC3 | Structural Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| SIC1 | Structural Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| BIC3 | Bond Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| 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)) | |
| X2v | valence connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| J_D/Dt | Balaban-like index 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) | |
| SM3_Dt | spectral moment of order 3 from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| SpAD_A | spectral absolute deviation from adjacency matrix | 2D matrix-based descriptors | Adjacency matrix (A) | |
| nBnz | number of benzene-like rings | Ring descriptors | Basic descriptors | |
| J_H2 | Balaban-like index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| MAXDP | maximal electrotopological positive variation | Topological indices | E-state indices | |
| ChiA_Dt | average Randic-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| SpPosA_Dt | normalized spectral positive sum 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) | |
| SpAD_D/Dt | spectral absolute deviation from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| HyWi_Dt | hyper-Wiener-like index (log function) from detour matrix | 2D matrix-based descriptors | Detour matrix (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)) | |
| VR1_X | Randic-like eigenvector-based index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| Dz | Pogliani index | Topological indices | Vertex degree-based indices | |
| SM2_D/Dt | spectral moment of order 2 from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| TIC5 | Total Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| 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)) | |
| IAC | total information index on atomic composition | Information indices | Basic descriptors | |
| D/Dtr11 | distance/detour ring index of order 11 | Ring descriptors | Basic descriptors | |
| SpPosLog_X | logarithmic spectral positive sum from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| ON0V | overall modified Zagreb index of order 0 by valence vertex degrees | Topological indices | Vertex degree-based indices | |
| X% | percentage of halogen atoms | Constitutional indices | Basic descriptors | |
| HDcpx | graph distance complexity index (log function) | Information indices | Basic descriptors | |
| S0K | Kier symmetry index | Information indices | Basic descriptors | |
| piPC02 | molecular multiple path count of order 2 | Walk and path counts | Multiple path counts | |
| SpPosLog_D | logarithmic spectral positive sum from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) |