Package sicret.rules

The package contains implementations of 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.
 

Package sicret.rules Description

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



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