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Packages that use RuleSMARTSubstructure | |
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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 |
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Subclasses of RuleSMARTSubstructure in com.molecularnetworks.start.rules | |
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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 |
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Subclasses of RuleSMARTSubstructure in cramer2.rules | |
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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 |
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Subclasses of RuleSMARTSubstructure in eye.rules | |
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class |
Rule22
Substituted indoles |
Uses of RuleSMARTSubstructure in sicret.rules |
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Subclasses of RuleSMARTSubstructure in sicret.rules | |
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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] |
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