Index name | Description and example query |
---|---|
ConformerCount3D | Conformer count (e.g., for compounds with only 1-5 conformers in their ensemble: "1:5[ConformerCount3D]") |
ConformerModelRmsd3D | Conformer sampling RMSD in Ã… (e.g., for compounds with 0.4 Ã… sampling RMSD: "0.4[ConformerModelRmsd3D]") |
EffectiveRotorCount3D | Effective rotor count (e.g., for compounds with 5.2-5.6 effective rotors: "5.2:5.6[EffectiveRotorCount3D]") |
FeatureCount3D | Total count of individual features (e.g., for compounds with 0-4 total features: "0:4[FeatureCount3D]") |
FeatureAcceptorCount3D | Hydrogen-bond acceptor count (e.g., for compounds with three acceptor features: "3[FeatureAcceptorCount3D]") |
FeatureAnionCount3D | Anion count at pH 7 (e.g., for compounds with 0-1 anion features: "0:1[FeatureAnionCount3D]") |
FeatureCationCount3D | Cation count at pH 7 (e.g., for compounds with one cation feature: "1[FeatureCationCount3D]") |
FeatureDonorCount3D | Hydrogen-bond donor count (e.g., for compounds with 5-11 donor features: "5:11[FeatureDonorCount3D]") |
FeatureHydrophobeCount3D | Hydrophobe count (e.g., for compounds with no hydrophobe features: "0[FeatureHydrophobeCount3D]") |
FeatureRingCount3D | Ring count (e.g., for compounds with 1-2 ring features: "1:2[FeatureRingCount3D]") |
Volume3D | Analytic volume of the first diverse conformer (default conformer) for each compound (e.g., for volume range 110-220.5 Ã…3: "110:220.5[Volume3D]") |
XStericQuadrupole3D | Qx (describes length) of the first diverse conformer (default conformer) for each compound (e.g., for Qx range 20.2-30.4 Ã…5: "20.2:30.4[XStericQuadrupole3D]") |
YStericQuadrupole3D | Qy (describes width) of the first diverse conformer (default conformer) for each compound (e.g., for Qy range 5.1-9.8 Ã…5: "5.1:9.8[YStericQuadrupole3D]") |
ZStericQuadrupole3D | Qz (describes height) of the first diverse conformer (default conformer) for each compound (e.g., for Qz range 1.3-4.2 Ã…5: "1.3:4.2[ZStericQuadrupole3D]") |