Package sicret.rules

The package contains implementations of IDecisionRule rules for SicretRules decision tree.

See: Description

Class Summary

Class	Description
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.

Package sicret.rules Description

The package contains implementations of IDecisionRule rules for SicretRules decision tree.