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Class Summary | |
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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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