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IDecisionRule
rules for SicretRules
decision tree.
See:
Description
Class Summary | |
---|---|
Rule11 | LogKow > 4.5 |
Rule12 | VapourPressure < 0.0001 |
Rule13 | Molecular Weight > 540.0 |
Rule14 | MeltingPoint > 180.0 |
Rule15 | AqueousSolubility < 0.0001 |
Rule16 | LogKow > 5.5 |
Rule17 | LogKow > 3.8 |
Rule18 | AqueousSolubility < 0.1 |
Rule19 | MoleculWeight > 370.0 |
Rule20 | LipidSolubility < 400.0 |
Rule21 | MoleculWeight > 380.0 |
Rule22 | LipidSolubility < 4.0 |
Rule23 | AqueousSolubility < 0.001 |
Rule24 | Molecular Weight > 620.0 |
Rule25 | MeltingPoint > 50.0 |
Rule26 | SurfaceTension > 62.0 |
Rule27 | MeltingPoint > 120.0 |
Rule28 | LogKow < 0.5 |
Rule29 | Molecular Weight > 370.0 |
Rule30 | Molecular Weight > 280.0 |
Rule4 | MeltingPoint > 55.0 |
Rule8 | LipidSolubility < 0.4 |
Rule9 | MoleculWeight > 290.0 |
RuleA_Lactams | A Lactams |
RuleAcidAnhydrides | Acid anhydrides. |
RuleAcidImides | Acid imides. |
RuleAcrylicAcids | Acrylic acids. |
RuleAcrylicAndMethacrylicEsters | Acrylic and methacrylic esters. SMARTS pattern [CX3](=[CX3])[CX3](=[OX1])[OX2]C. |
RuleAldehydes | Aldehydes. SMARTS pattern [$([CX3H][#6]),$([CX3H2])]=[OX1]. |
RuleAliphaticSaturatedAcidsAndHalogenatedAcids | Aliphatic Saturated Acids and Halogenated Acids. SMARTS pattern [AR0][CX3](=O)[OX2H1] [ClX1,BrX1][C;H2][CX3](=O)[OX2H1] |
RuleAlkylAlkanolAmines | Alkyl Alkanol Amines. SMARTS pattern [OX2H][CX4][CX4][NX3;H2,H1;!$(NC=O)] |
RuleAlphaAlkynes | Alpha alkynes. SMARTS pattern [CX4][CX2]#[CX2] |
RuleAlphaHalogenatedAmidesAndThioamides | Alpha Halogenated Amides And Thioamides SMARTS pattern [CX3;$([R0][#6]Cl)](=[OX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] [#6](Cl)[CX3;!R](=[SX1])[#7X3;$([H2]),$([H1][#6;!$(C=[O,N,S])]),$([#7]([#6;!$(C=[O,N,S])])[#6;!$(C=[O,N,S])])] |
RuleAqueousSolubility | AqueousSolubility < 0.1. |
RuleAromaticAmines | Aromatic Amines. SMARTS pattern [NX3,NX4+;!$([N]~[!#6]);!$([N]*~[#7,#8,#15,#16])] |
RuleBenzylHalides | Benwyl halides. SMARTS pattern [ClX1,BrX1]Cc1ccccc1 |
RuleBetaLactones | Beta lactones. SMARTS pattern [#6][#6X3R](=[OX1])[#8X2][#6;!$(C=[O,N,S])] |
RuleC10_C20AliphaticAlcohols | C10-C20 Aliphatic Alcohols. SMARTS pattern [AR0][OH] |
RuleCarbamoylHalide | Carbamoyl Halide. |
RuleCatecholsResorcinolsHydroquinones | Catechols, Resorcinols Hydroquinones. |
RuleDi_Tri_Nitrobenzenes | Di & Tri-Nitrobenzenes. |
RuleEpoxides | Epoxides. SMARTS pattern OX2r3]1[#6r3][#6r3]1 |
RuleEthyleneGlycolEthers | Ethylene Glycol Ethers SMARTS pattern [OX2H][CX4;$([H1]),$(C[#6])][CX4;$([H1]),$(C[#6])][OX2H] |
RuleHalogenatedAlkanesAndAlkenes | Halogenated Alkanes And Alkenes SMARTS patterns [FX1,ClX1,BrX1,IX1][CX4H3] [FX1,ClX1,BrX1,IX1][CX4H2][#6] [FX1,ClX1,BrX1,IX1][CX3]=[CX3] |
RuleHalonitrobenzene | Halonitrobenzene. |
RuleHasOnlyC_H_O | Contains only these elements C,O. |
RuleHasOnlyC_H_O_Halogen | Contains only these elements C,O,Halogen. |
RuleHasOnlyC_H_O_N | Contains only these elements C,O,N. |
RuleHasOnlyC_H_O_N_Halogen | Contains only these elements C,O,N,Halogen. |
RuleHasOnlyC_H_O_N_S | Contains only these elements C,O,N,S,Halogen. |
RuleHydroPeroxides | HydroPeroxides. SMARTS pattern [OX2H][OX2] |
RuleKetenes | Ketenes. SMARTS pattern [CX3]=[CX2]=[OX1] |
RuleKetones | Ketones. SMARTS pattern [#6][CX3](=[OX1])[#6] |
RuleLactonesFusedOrUnsaturated | RuleLactonesFusedOrUnsaturated. |
RuleLipidSolubility | LipidSolubility < 0.01. |
RuleLogP | LogP < 3.1. Expects property to be read from IMolecule.getProperty( RuleLogP.LogKow ). |
RuleMeltingPoint | MeltingPoint < 200. |
RuleMolWeight | Molecular weight > 350. |
RuleOandPQuinones | O and P Quinones. Substructures O=C1C=CC=CC1(=O) O=C1C=CC(=O)C=C1 |
RulePhenols | Phenols. Substructure c1ccccc1O[H] |
RuleQuaternaryOrganicAmmoniumAndPhosphoniumSalts | Rule Quaternary Organic Ammonium And Phosphonium Salts |
RuleSurfaceTension | SurfaceTension > 62.0. |
RuleTriAndTetraHalogenatedBenzenes | Tri And Tetra Halogenated Benzenes. Substructure ClC1=CC(Cl)C(Cl)C(Cl)C1 ClC1C=CC(Cl)C(Cl)C1(Cl) ClC1C=CCC(Cl)C1(Cl) |
RuleVapourPressure | VapourPressure < 0.0001. |
The package contains implementations of IDecisionRule
rules for SicretRules
decision tree.
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