| Package | Description |
|---|---|
| mic.rules | |
| michaelacceptors.rules | |
| mutant.rules | |
| toxtree.plugins.ames.rules | |
| toxtree.plugins.dnabinding.rules | |
| toxtree.plugins.func.rules | |
| toxtree.plugins.proteinbinding.rules | |
| toxtree.plugins.skinsensitisation.rules | |
| toxTree.tree.rules |
The package contains several generic implementations of
IDecisionRule rules |
| verhaar.rules |
The package contains implementations of
IDecisionRule
rules for VerhaarScheme decision tree. |
| verhaar.rules.helper |
| Modifier and Type | Class and Description |
|---|---|
class |
PB29 |
class |
PB30 |
class |
SA1 |
class |
SA10 |
class |
SA11
Aliphatic and aromatic aldehydes.
|
class |
SA12
Quinones
|
class |
SA13 |
class |
SA14 |
class |
SA15 |
class |
SA16 |
class |
SA18
TODO Reimplement PAH recognition in a more robust way, possibly by
generalized Hueckel rule (Randic)
|
class |
SA19
If the set of fused rings contains > 2 aromatic rings and > 1 heteroaromatic
rings, the rule returns true.
|
class |
SA2
SA2
|
class |
SA21 |
class |
SA22 |
class |
SA23 |
class |
SA24 |
class |
SA25 |
class |
SA26
Aromatic ring N-oxide.
|
class |
SA27
Nitro aromatic (and more).
|
class |
SA28
TODO - this is same as mutant.rules.SA28 -to reuse instead of copy
|
class |
SA28bis
Aromatic mono- and dialkylamine (with exceptions).
|
class |
SA28ter
Aromatic N-acyl amine.
|
class |
SA29 |
class |
SA3 |
class |
SA30 |
class |
SA32 |
class |
SA33 |
class |
SA34 |
class |
SA35 |
class |
SA36 |
class |
SA4 |
class |
SA5 |
class |
SA6 |
class |
SA7 |
class |
SA8 |
class |
SA9 |
| Modifier and Type | Field and Description |
|---|---|
protected IAlertCounter |
SA26.alertsCounter |
| Modifier and Type | Class and Description |
|---|---|
class |
Rule1
TODO with StructureAlertAmbit [CH]#CC=O doesn't match COC(=O)C#C
while C#CC=O matches COC(=O)C#C
|
class |
Rule10A |
class |
Rule10B |
class |
Rule12A |
class |
Rule12B |
class |
Rule13A |
class |
Rule13B |
class |
Rule2 |
class |
Rule3 |
class |
Rule4A |
class |
Rule4B |
class |
Rule5 |
class |
Rule6 |
class |
Rule7 |
class |
Rule8 |
class |
Rule9A |
class |
Rule9B |
| Modifier and Type | Class and Description |
|---|---|
class |
SA1_gen |
class |
SA10_gen |
class |
SA11_gen
Aliphatic and aromatic aldehydes.
|
class |
SA12_gen
Quinones
|
class |
SA13_gen |
class |
SA14_gen |
class |
SA15_gen |
class |
SA16_gen |
class |
SA17_nogen |
class |
SA18_gen
TODO Reimplement PAH recognition in a more robust way, possibly by generalized Hueckel rule (Randic)
|
class |
SA19_gen
If the set of fused rings contains > 2 aromatic rings and > 1 heteroaromatic rings, the rule returns true.
|
class |
SA2_gen
SA2_gen
|
class |
SA20_nogen |
class |
SA21_gen |
class |
SA22_gen |
class |
SA23_gen |
class |
SA24_gen |
class |
SA25_gen |
class |
SA26_gen
Aromatic ring N-oxide.
|
class |
SA27_gen
Nitro aromatic (and more).
|
class |
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)]
|
class |
SA28bis_gen
Aromatic mono- and dialkylamine (with exceptions).
|
class |
SA28ter_gen
Aromatic N-acyl amine.
|
class |
SA29_gen |
class |
SA3_gen |
class |
SA30_gen |
class |
SA31a_nogen
TODO Verify how many level of recursive smarts are supported
TODO verify what's wrong with matching c;R
|
class |
SA31b_nogen |
class |
SA31c_nogen |
class |
SA37_gen |
class |
SA38_gen |
class |
SA39_gen_and_nogen |
class |
SA4_gen |
class |
SA40_nogen |
class |
SA41_nogen |
class |
SA42_nogen |
class |
SA43_nogen |
class |
SA44_nogen |
class |
SA45_nogen |
class |
SA46_nogen |
class |
SA47_nogen |
class |
SA48_nogen |
class |
SA49_nogen |
class |
SA5_gen |
class |
SA50_nogen |
class |
SA51_nogen |
class |
SA52_nogen |
class |
SA53_nogen |
class |
SA54_nogen |
class |
SA55_nogen |
class |
SA56_nogen |
class |
SA6_gen |
class |
SA7_gen |
class |
SA8_gen |
class |
SA9_gen |
| Modifier and Type | Field and Description |
|---|---|
protected IAlertCounter |
SA20_nogen.alertsCounter |
protected IAlertCounter |
SA26_gen.alertsCounter |
| Modifier and Type | Class and Description |
|---|---|
class |
SA57_Ames |
class |
SA58_Ames |
class |
SA59_Ames |
class |
SA60_Ames |
class |
SA61_Ames |
class |
SA62_Ames |
class |
SA63_Ames |
class |
SA64_Ames |
class |
SA65_Ames |
class |
SA66_Ames |
class |
SA67_Ames |
class |
SA68_Ames |
class |
SA69_Ames |
| Modifier and Type | Field and Description |
|---|---|
protected IAlertCounter |
SA26_gen.alertsCounter |
| Modifier and Type | Class and Description |
|---|---|
class |
DNABindingRule
Parent class for all skin sens rules
|
class |
SN1Rule
SNAR
|
| Modifier and Type | Class and Description |
|---|---|
class |
FG |
class |
FG1 |
class |
FG10 |
class |
FG11 |
class |
FG12 |
class |
FG13 |
class |
FG14 |
class |
FG15 |
class |
FG16 |
class |
FG17 |
class |
FG18 |
class |
FG19 |
class |
FG2 |
class |
FG20 |
class |
FG21 |
class |
FG22 |
class |
FG23_1 |
class |
FG23_2 |
class |
FG23_3 |
class |
FG23_4 |
class |
FG23_5 |
class |
FG23_6 |
class |
FG23_7 |
class |
FG23_8 |
class |
FG23_LS |
class |
FG24_1 |
class |
FG24_2 |
class |
FG24_3 |
class |
FG24_LS |
class |
FG25 |
class |
FG26 |
class |
FG27 |
class |
FG28 |
class |
FG29 |
class |
FG3_1 |
class |
FG3_2 |
class |
FG3_LS |
class |
FG30 |
class |
FG31_1 |
class |
FG31_2 |
class |
FG31_3 |
class |
FG31_4 |
class |
FG31_5 |
class |
FG31_6 |
class |
FG31_7 |
class |
FG31_8 |
class |
FG31_9 |
class |
FG31_LS |
class |
FG32 |
class |
FG33_1 |
class |
FG33_2 |
class |
FG33_3 |
class |
FG33_4 |
class |
FG33_5 |
class |
FG33_6 |
class |
FG33_7 |
class |
FG33_8 |
class |
FG33_LS |
class |
FG34_1 |
class |
FG34_2 |
class |
FG34_LS |
class |
FG35_1 |
class |
FG35_10 |
class |
FG35_11 |
class |
FG35_12 |
class |
FG35_13 |
class |
FG35_2 |
class |
FG35_3 |
class |
FG35_4 |
class |
FG35_5 |
class |
FG35_6 |
class |
FG35_7 |
class |
FG35_8 |
class |
FG35_9 |
class |
FG35_LS |
class |
FG36 |
class |
FG37_1 |
class |
FG37_2 |
class |
FG37_3 |
class |
FG37_4 |
class |
FG37_LS |
class |
FG38 |
class |
FG39 |
class |
FG4 |
class |
FG4_1 |
class |
FG4_2 |
class |
FG4_LS |
class |
FG40 |
class |
FG41_1 |
class |
FG41_2 |
class |
FG41_3 |
class |
FG41_4 |
class |
FG41_5 |
class |
FG41_LS |
class |
FG42 |
class |
FG43 |
class |
FG44 |
class |
FG45 |
class |
FG46_1 |
class |
FG46_2 |
class |
FG46_LS |
class |
FG47 |
class |
FG48_1 |
class |
FG48_2 |
class |
FG48_LS |
class |
FG49 |
class |
FG5 |
class |
FG50_1 |
class |
FG50_2 |
class |
FG50_3 |
class |
FG50_LS |
class |
FG51_1 |
class |
FG51_2 |
class |
FG51_3 |
class |
FG51_LS |
class |
FG52_1 |
class |
FG52_2 |
class |
FG52_3 |
class |
FG52_LS |
class |
FG53_1 |
class |
FG53_2 |
class |
FG53_3 |
class |
FG53_LS |
class |
FG54 |
class |
FG55 |
class |
FG56 |
class |
FG57 |
class |
FG58 |
class |
FG59 |
class |
FG6 |
class |
FG60 |
class |
FG61 |
class |
FG62 |
class |
FG63 |
class |
FG64 |
class |
FG65 |
class |
FG66 |
class |
FG67 |
class |
FG68 |
class |
FG69 |
class |
FG7 |
class |
FG70 |
class |
FG71 |
class |
FG72 |
class |
FG73 |
class |
FG74_1 |
class |
FG74_2 |
class |
FG74_3 |
class |
FG74_4 |
class |
FG74_5 |
class |
FG74_6 |
class |
FG74_7 |
class |
FG74_LS |
class |
FG75_1 |
class |
FG75_2 |
class |
FG75_3 |
class |
FG75_4 |
class |
FG75_LS |
class |
FG76 |
class |
FG77 |
class |
FG78_1 |
class |
FG78_2 |
class |
FG78_3 |
class |
FG78_4 |
class |
FG78_LS |
class |
FG79_1 |
class |
FG79_2 |
class |
FG79_3 |
class |
FG79_4 |
class |
FG79_LS |
class |
FG8 |
class |
FG80_1 |
class |
FG80_2 |
class |
FG80_LS |
class |
FG81_1 |
class |
FG81_2 |
class |
FG81_3 |
class |
FG81_4 |
class |
FG81_LS |
class |
FG82_1 |
class |
FG82_2 |
class |
FG82_3 |
class |
FG82_4 |
class |
FG82_LS |
class |
FG83_1 |
class |
FG83_2 |
class |
FG83_3 |
class |
FG83_4 |
class |
FG83_LS |
class |
FG84_1 |
class |
FG84_2 |
class |
FG84_LS |
class |
FG85 |
class |
FG86 |
class |
FG87 |
class |
FG88 |
class |
FG89 |
class |
FG9 |
class |
FG90 |
| Modifier and Type | Class and Description |
|---|---|
class |
ProteinBindingRule
Parent class for all skin sens rules
|
| Modifier and Type | Class and Description |
|---|---|
class |
AcylTransferRule
Acyl transfer
|
class |
MichaelAcceptorRule
Michael acceptors
|
class |
ShiffBaseRule
Shiff base
|
class |
SkinSensitisationRule
Parent class for all skin sens rules
|
class |
SN2Rule
SN2
|
class |
SNARRule
SNAR
|
| Modifier and Type | Class and Description |
|---|---|
class |
DefaultAlertCounter |
class |
StructureAlert |
class |
StructureAlertAmbit |
class |
StructureAlertCDK |
| Modifier and Type | Class and Description |
|---|---|
class |
Rule01
Consists only of C,H,N,O,S,halogens (exluding I).
|
class |
Rule03
Have a molecular mass (MW) not more than 600 Daltons.
|
class |
Rule11
Does not contain I.
|
class |
Rule13
Contain only C&H.
|
class |
Rule14
Contain only C,H and halogen.
|
class |
Rule141
Acyclic compound NOT containing halogen at beta-positions from unsaturations (e.g.
|
class |
Rule142
Monocyclic compounds substituted with halogens.
|
class |
Rule143
Monocyclic compounds that are unsubstituted or substituted with acyclic
structures containing only C&H or complying with rule
Rule141. |
class |
Rule144
Polycyclic compounds that are unsubstituted or substituted with acyclic structures containing only C&H or complying with
Rule141. |
class |
Rule15
Contain only C,H,O.
|
class |
Rule16
Contain only C,H,N.
|
class |
Rule161
Aliphatic secondary or tertiary amines.
|
class |
Rule17
Contain only C,H,O and halogen.
|
class |
Rule21
Non- or weakly acidic phenols.
|
class |
Rule22
Anilines with one nitro substituent and/or one to three chlorine substituents, and/or alkyl substituents.
|
class |
Rule23
Be mononitroaromatics with one or two chlorine substituents and/or alkyl
substituents.
|
class |
Rule25
Pyridines with one or two chlorine substituents and/or alkyl substituents.
|
class |
Rule4
Compounds acting by a specific mechanism.
|
class |
RuleIonicGroups
Uses
QueryAssociationBond ro verify if the query
compound has an ionic bond. |
class |
RuleLogPRange
0 <= LogP <= 6.
|
| Modifier and Type | Field and Description |
|---|---|
protected IAlertCounter |
RuleLogPRange.alertsCounter |
protected IAlertCounter |
Rule03.alertsCounter |
protected IAlertCounter |
Rule34.alertsCounter |
protected IAlertCounter |
RuleIonicGroups.alertsCounter |
protected IAlertCounter |
Rule21.alertsCounter |
protected IAlertCounter |
Rule141.alertsCounter |
protected IAlertCounter |
Rule143.alertsCounter |
| Modifier and Type | Class and Description |
|---|---|
class |
RuleAnySubstructureCounter |
class |
RuleElementsCounter |
class |
RuleOnlyAllowedSubstructuresCounter |
| Modifier and Type | Field and Description |
|---|---|
protected IAlertCounter |
RuleOnlyAllowedSubstructuresCounter.alertsCounter |
protected IAlertCounter |
RuleElementsCounter.alertsCounter |
protected IAlertCounter |
RuleAnySubstructureCounter.alertsCounter |
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