Uses of Class
toxTree.tree.rules.smarts.RuleSMARTSubstructure

Packages that use RuleSMARTSubstructure

Package	Description
com.molecularnetworks.start.rules
cramer2.rules
eye.rules	The package contains implementations of IDecisionRule rules for SicretRules decision tree.
sicret.rules	The package contains implementations of IDecisionRule rules for SicretRules decision tree.

Uses of RuleSMARTSubstructure in com.molecularnetworks.start.rules

Subclasses of RuleSMARTSubstructure in com.molecularnetworks.start.rules

Modifier and Type	Class and Description
class	RuleAlcohols Biodegradation rule for alcohols.
class	RuleAldehyde Biodegradation rule for aldehydes.
class	RuleAliphaticCyclicNoBranches Biodegradation rule for aliphatic cyclic chemicals with no branches.
class	RuleAliphaticEther Biodegradation rule for aliphatic ethers.
class	RuleAliphaticFusedRingsNonBranched Biodegradation rule for aliphatic compounds consisting of fused rings and no branches.
class	RuleAlyphaticSulphonicAcids Biodegradation rule for aliphatic sulphonic acids.
class	RuleAminoAcids Biodegradation rule for amino acids.
class	RuleAromaticHalogen Biodegradation rule for chemicals with and Iodine, Chlorine, or Fluorine atom attached to an aromatic atom.
class	RuleAromaticNGroups Biodegradation rule for chemicals with an NO2, NH2, or NH attached to an aromatic atom.
class	RuleAromaticSulphonicAcid Biodegradation rule for aromatic sulphonic acids.
class	RuleAzoGroup Biodegradation rule for chemicals containing an azo group.
class	RuleCyanoGroupOnMoreThanEightAtomsChain Biodegradation rule for chemicals containing a cyano group that is attached to a more than 8 atoms chain.
class	RuleEpoxide Biodegradation rule for chemicals containing an epoxide functional group.
class	RuleEsters Biodegradation rule for esters.
class	RuleFormaldehyde Biodegradation rule for formaldehyde.
class	RuleHalogenSubstitutedBranched Biodegradation rule for branched, halogen substituted chemicals.
class	RuleKetone Biodegradation rule for ketones.
class	RuleMoreThanTwoHydroxyOnAromaticRing Biodegradation rule for chemicals with more than two hydroxy substituents on an aromatic ring.
class	RuleNitrile Biodegradation rule for nitriles.
class	RuleNNitroso Biodegradation rule for chemicals with an N-Nitroso (-N-N=0) group.
class	RuleOneHalogenOnUnbranched Biodegradation rule for unbranched chemicals with one halogen substituent.
class	RulePhosphateEsters Biodegradation rule for phosphoric esters.
class	RulePyridineRing Biodegradation rule for pyridines.
class	RuleTerminalIsopropylNonCyclic Biodegradation rule for a non-cyclic chemical with at least two terminal isopropyl groups.
class	RuleTerminalTertButyl Biodegradation rule for chemicals with a terminal tert-butyl branch.
class	RuleTertiaryAmine Biodegradation rule for tertiary amines.
class	RuleTriazineRing Biodegradation rule for chemicals containing triazine ring.
class	RuleTrifluoromethyl Biodegradation rule for chemicals containing trifluoromethyl group (-CF3).
class	RuleTwoHalogensOnUnbranchedNonCyclic Biodegradation rule for unbranched, non-cyclic chemicals with two halogen substituents.
class	RuleTwoTerminalDiaminoGroupsOnNonCyclic Biodegradation rule for chemicals with two terminal diamino groups that are not attached to a cycle.
class	RuleTwoTerminalDoubleBondsOnUnbranched Biodegradation rule for unbranched chemicals with two terminal double-bonded carbons.

Uses of RuleSMARTSubstructure in cramer2.rules

Subclasses of RuleSMARTSubstructure in cramer2.rules

Modifier and Type	Class and Description
class	RuleBenzeneAnalogues benzene analogues, with 0-6 substituents that consist of at most 1 heavy atom.
class	RuleDivalentSulphur Many kinds of divalent sulphurs, *-S-*, are synthetic and outside the scope of the Cramer dataset.

Uses of RuleSMARTSubstructure in eye.rules

Subclasses of RuleSMARTSubstructure in eye.rules

Modifier and Type	Class and Description
class	Rule22 Substituted indoles

Uses of RuleSMARTSubstructure in sicret.rules

Subclasses of RuleSMARTSubstructure in sicret.rules

Modifier and Type	Class and Description
class	RuleA_Lactams A Lactams
class	RuleAcidImides Acid imides.
class	RuleAcrylicAndMethacrylicEsters Acrylic and methacrylic esters. SMARTS pattern [CX3](=[CX3])[CX3](=[OX1])[OX2]C.
class	RuleAldehydes Aldehydes. SMARTS pattern [$([CX3H][#6]),$([CX3H2])]=[OX1].
class	RuleAliphaticSaturatedAcidsAndHalogenatedAcids Aliphatic Saturated Acids and Halogenated Acids. SMARTS pattern [AR0][CX3](=O)[OX2H1] [ClX1,BrX1][C;H2][CX3](=O)[OX2H1]
class	RuleAlkylAlkanolAmines Alkyl Alkanol Amines. SMARTS pattern [OX2H][CX4][CX4][NX3;H2,H1;!$(NC=O)]
class	RuleAlphaAlkynes Alpha alkynes. SMARTS pattern [CX4][CX2]#[CX2]
class	RuleAlphaHalogenatedAmidesAndThioamides Alpha Halogenated Amides And Thioamides SMARTS pattern [CX3;$([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])])]
class	RuleBenzylHalides Benwyl halides. SMARTS pattern [ClX1,BrX1]Cc1ccccc1
class	RuleBetaLactones Beta lactones. SMARTS pattern [#6][#6X3R](=[OX1])[#8X2][#6;!$(C=[O,N,S])]
class	RuleEpoxides Epoxides. SMARTS pattern OX2r3]1[#6r3][#6r3]1
class	RuleEthyleneGlycolEthers Ethylene Glycol Ethers SMARTS pattern [OX2H][CX4;$([H1]),$(C[#6])][CX4;$([H1]),$(C[#6])][OX2H]
class	RuleHalogenatedAlkanesAndAlkenes Halogenated Alkanes And Alkenes SMARTS patterns [FX1,ClX1,BrX1,IX1][CX4H3] [FX1,ClX1,BrX1,IX1][CX4H2][#6] [FX1,ClX1,BrX1,IX1][CX3]=[CX3]
class	RuleHydroPeroxides HydroPeroxides. SMARTS pattern [OX2H][OX2]
class	RuleKetenes Ketenes. SMARTS pattern [CX3]=[CX2]=[OX1]
class	RuleKetones Ketones. SMARTS pattern [#6][CX3](=[OX1])[#6]