Package mutant.rules

Class Summary
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  
 



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