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[DKCOMBU] |
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threshold chemical similarty (tanimoto coefficient) |
[0.5] [0.6] [0.7] [0.8] [0.9] [1.0] | max number of compounds | [1] [5] [10] [20] [30] [40] [50] |
compound | similarity | compound | similarity | compound | similarity | compound | similarity | compound | similarity |
query [2D] [3D] |
*** | RIT | 1.000 | Z8Z | 0.941 | Z9Z | 0.923 | 7AW | 0.827 |
D0R | 0.784 | 3EN | 0.706 | 3EM | 0.672 | 8AW | 0.667 | OQV | 0.649 |
OQG | 0.632 |