Package mutant.rules

Class Summary

Class	Description
MutantTreeResult
QSAR6Applicable
RuleABUnsaturatedAldehyde	Hits alfa-beta unsaturated aldehydes, exclude cyclic alfa-beta unsaturated aldehydes.
RuleAlertsForCarcinogenicity
RuleAlertsForGenotoxicCarcinogenicity
RuleAlertsNongenotoxicCarcinogenicity
RuleAromaticAmineNoSulfonicGroup
RuleAromaticDiazo
RuleDACancerogenicityAromaticAmines
RuleDAMutagenicityABUnsaturatedAldehydes	Returns true if structure is predicted as mutagen , based on linear discriminant analysis over descriptors MR, LogP, LUMO.
RuleDAMutagenicityAromaticAmines	Returns true if structure is predicted as mutagen , based on linear discriminant analysis.
RuleDerivedAromaticAmines
SA1_gen
SA10_gen
SA11_gen	Aliphatic and aromatic aldehydes.
SA12_gen	Quinones
SA13_gen
SA14_gen
SA15_gen
SA16_gen
SA17_nogen
SA18_gen	TODO Reimplement PAH recognition in a more robust way, possibly by generalized Hueckel rule (Randic)
SA19_gen	If the set of fused rings contains > 2 aromatic rings and > 1 heteroaromatic rings, the rule returns true.
SA2_gen	SA2_gen
SA20_nogen
SA21_gen
SA22_gen
SA23_gen
SA24_gen
SA25_gen
SA26_gen	Aromatic ring N-oxide.
SA27_gen	Nitro aromatic (and more).
SA28_gen	[a;!$(a(a[A;!#1])(a[A;!#1]));!$(aa[CX3](=O)[OX2H1]);!$(aa[SX4](=[OX1])(=[OX1])([O-]));!$(aaa[SX4](=[OX1])(=[OX1])([O-]));!$(aaaa[SX4](=[OX1])(=[OX1])([O-]));!$(aaaaa[SX4](=[OX1])(=[OX1])([O-]));!$(aaaaaa[SX4](=[OX1])(=[OX1])([O-]));!$(aN(CC[Cl,Br,F,I])(CC[Cl,Br,F,I]));!$(aaN(CC[Cl,Br,F,I])(CC[Cl,Br,F,I]));!$(aaaN(CC[Cl,Br,F,I])(CC[Cl,Br,F,I]));!$(aaaaN(CC[Cl,Br,F,I])(CC[Cl,Br,F,I]));!$(aaaaaN(CC[Cl,Br,F,I])(CC[Cl,Br,F,I]))]!@[$([NX3;v3]([#1,CX4,CX3])([#1,CX4,CX3])),$([NX3;v3]([OX2H])([#1,CX4,CX3])),$([NX3;v3]([#1,CX4])OC=O)]
SA28bis_gen	Aromatic mono- and dialkylamine (with exceptions).
SA28ter_gen	Aromatic N-acyl amine.
SA29_gen
SA3_gen
SA30_gen
SA31a_nogen	TODO Verify how many level of recursive smarts are supported TODO verify what's wrong with matching c;R
SA31b_nogen
SA31c_nogen
SA37_gen
SA38_gen
SA39_gen_and_nogen
SA4_gen
SA40_nogen
SA41_nogen
SA42_nogen
SA43_nogen
SA44_nogen
SA45_nogen
SA46_nogen
SA47_nogen
SA48_nogen
SA49_nogen
SA5_gen
SA50_nogen
SA51_nogen
SA52_nogen
SA53_nogen
SA54_nogen
SA55_nogen
SA56_nogen
SA6_gen
SA7_gen
SA8_gen
SA9_gen
SMARTSGroup
SMARTSgroups
UserInputABUnsaturatedAldehyde
UserInputAromaticAmine
VerifyAlertsGenotoxic
VerifyAlertsNongenotoxic