| Package | Description |
|---|---|
| com.molecularnetworks.start | |
| cramer2 |
Class
CramerRules is the implementation of Cramer rules [Cramer et al,78]. |
| eye |
Class
SicretRules is the implementation of BfR rules for estimating skin irritation and corrosion potential. |
| eye.rules |
The package contains implementations of
IDecisionRule
rules for SicretRules decision tree. |
| mic | |
| mic.rules | |
| michaelacceptors | |
| mutant | |
| mutant.rules | |
| sicret |
Class
SicretRules is the implementation of BfR rules for estimating skin irritation and corrosion potential. |
| sicret.rules |
The package contains implementations of
IDecisionRule
rules for SicretRules decision tree. |
| toxtree.plugins.ames | |
| toxtree.plugins.ames.rules | |
| toxtree.plugins.dnabinding | |
| toxtree.plugins.dnabinding.rules | |
| toxtree.plugins.func | |
| toxtree.plugins.func.rules | |
| toxtree.plugins.kroes | |
| toxtree.plugins.kroes.rules | |
| toxtree.plugins.lewis | |
| toxtree.plugins.moa | |
| toxtree.plugins.moa.rules | |
| toxtree.plugins.proteinbinding | |
| toxtree.plugins.proteinbinding.rules | |
| toxtree.plugins.search | |
| toxtree.plugins.skinsensitisation | |
| toxtree.plugins.skinsensitisation.rules | |
| toxtree.plugins.smartcyp | |
| toxtree.plugins.verhaar2 |
Class
toxtree.plugins.verhaar2.VerhaarScheme is the implementation of modified Verhaar structural scheme, according to recommendation from |
| toxTree.tree |
This packages contains abstract and default classes implementing the interfaces
defined in
toxTree.core package. |
| toxTree.tree.cramer |
Class
CramerRules is the implementation of Cramer rules [Cramer et al,78]. |
| toxtree.tree.cramer3 | |
| toxTree.tree.demo |
Two simple demo decision trees.
|
| toxTree.tree.rules |
The package contains several generic implementations of
IDecisionRule rules |
| verhaar |
Class
VerhaarScheme is the implementation of Verhaar structural scheme for estimating toxicity mode of action. |
| verhaar.rules |
The package contains implementations of
IDecisionRule
rules for VerhaarScheme decision tree. |
| Modifier and Type | Class and Description |
|---|---|
class |
BiodgeradationRules
Wrapper class that knows the biodegradation rules that are available in the
toxBiodegradation plugin.
|
| Modifier and Type | Class and Description |
|---|---|
class |
CramerRulesWithExtensions
TODO update
An
UserDefinedTree descendant, implementing
the decision tree described in "Cramer G. |
| Modifier and Type | Class and Description |
|---|---|
class |
EyeIrritationRules
Decision tree for estimating skin irritation and corrosion potential.
|
| Modifier and Type | Class and Description |
|---|---|
class |
Rule1 |
class |
RuleAqueousSolubility_10_2
AqueousSolubility < 0.1
|
class |
RuleAqueousSolubility_10_5
AqueousSolubility < 0.001
|
class |
RuleAqueousSolubility_11_7 |
class |
RuleAqueousSolubility_8_3 |
class |
RuleAqueousSolubility_8_4 |
class |
RuleAqueousSolubility_9_3
AqueousSolubility < 0.0001
|
class |
RuleAqueousSolubility1 |
class |
RuleLipidSolubility_10_4
LipidSolubility < 400.0
|
class |
RuleLipidSolubility_9_1 |
class |
RuleLogP_10_1
LogKow > 3.8
|
class |
RuleLogP_11_4
LogKow < -2
|
class |
RuleLogP_11_5
LogKow > 3.6
|
class |
RuleLogP_11_6 |
class |
RuleLogP_12_4
LogP > 4.5
|
class |
RuleLogP_9_4
LogKow > 5.5
|
class |
RuleLogP1 |
class |
RuleMelting_Point_11_3
MeltingPoint > 200.0
|
class |
RuleMeltingPoint_11_2
MeltingPoint > 200.0
|
class |
RuleMeltingPoint_12_3
MeltingPoint > 65.0
|
class |
RuleMeltingPoint_8_1 |
class |
RuleMolWeight_10_3
Molecular Weight > 370.0
|
class |
RuleMolWeight_11_1
Molecular Weight > 620
|
class |
RuleMolweight_12_1
MoleculWeight > 370
|
class |
RuleMolWeight_12_2
Molecular Weight > 280
|
class |
RuleMolWeight_8_2 |
class |
RuleMolWeight_9_2
MoleculWeight > 290.0
|
| Modifier and Type | Class and Description |
|---|---|
class |
MICRules |
| Modifier and Type | Class and Description |
|---|---|
class |
RuleAlertsForMIC |
| Modifier and Type | Class and Description |
|---|---|
class |
MichaelAcceptorRules |
| Modifier and Type | Class and Description |
|---|---|
class |
BB_CarcMutRules |
| Modifier and Type | Class and Description |
|---|---|
class |
QSAR6Applicable |
class |
RuleAlertsForCarcinogenicity |
class |
RuleAlertsForGenotoxicCarcinogenicity |
class |
RuleAlertsNongenotoxicCarcinogenicity |
class |
UserInputABUnsaturatedAldehyde |
class |
UserInputAromaticAmine |
class |
VerifyAlertsGenotoxic |
class |
VerifyAlertsNongenotoxic |
| Modifier and Type | Class and Description |
|---|---|
class |
SicretRules
Decision tree for estimating skin irritation and corrosion potential.
|
| Modifier and Type | Class and Description |
|---|---|
class |
Rule11
LogKow > 4.5
|
class |
Rule12
VapourPressure < 0.0001
|
class |
Rule13
Molecular Weight > 540.0
|
class |
Rule14
MeltingPoint > 180.0
|
class |
Rule15
AqueousSolubility < 0.0001
|
class |
Rule16
LogKow > 5.5
|
class |
Rule17
LogKow > 3.8
|
class |
Rule18
AqueousSolubility < 0.1
|
class |
Rule19
MoleculWeight > 370.0
|
class |
Rule20
LipidSolubility < 400.0
|
class |
Rule21
MoleculWeight > 380.0
|
class |
Rule22
LipidSolubility < 4.0
|
class |
Rule23
AqueousSolubility < 0.001
|
class |
Rule24
Molecular Weight > 620.0
|
class |
Rule25
MeltingPoint > 50.0
|
class |
Rule26
SurfaceTension > 62.0
|
class |
Rule27
MeltingPoint > 120.0
|
class |
Rule28
LogKow < 0.5
|
class |
Rule29
Molecular Weight > 370.0
|
class |
Rule30
Molecular Weight > 280.0
|
class |
Rule4
MeltingPoint > 55.0
|
class |
Rule8
LipidSolubility < 0.4
|
class |
Rule9
MoleculWeight > 290.0
|
class |
RuleAqueousSolubility
AqueousSolubility < 0.1.
|
class |
RuleLipidSolubility
LipidSolubility < 0.01.
|
class |
RuleLogP
LogP < 3.1.
Expects property to be read from IMolecule.getProperty( RuleLogP.LogKow). |
class |
RuleMeltingPoint
MeltingPoint < 200.
|
class |
RuleMolWeight
Molecular weight > 350.
|
class |
RuleSurfaceTension
SurfaceTension > 62.0.
|
class |
RuleVapourPressure
VapourPressure < 0.0001.
|
| Modifier and Type | Class and Description |
|---|---|
class |
AmesMutagenicityRules |
| Modifier and Type | Class and Description |
|---|---|
class |
RuleAlertsAmes |
class |
RuleAlertsForAmesMutagenicity |
class |
RuleAlertsForNewAmesMutagenicity |
class |
VerifyAlertsAmes |
class |
VerifyAlertsNewAmes |
| Modifier and Type | Class and Description |
|---|---|
class |
DNABindingPlugin
Protein binding
|
| Modifier and Type | Class and Description |
|---|---|
class |
RuleDNABindingAlerts |
class |
VerifyAlertsDNABinding |
| Modifier and Type | Class and Description |
|---|---|
class |
FuncRules |
| Modifier and Type | Class and Description |
|---|---|
class |
RuleAlertsForFunc |
| Modifier and Type | Class and Description |
|---|---|
class |
Kroes1Tree |
| Modifier and Type | Class and Description |
|---|---|
class |
KroesRule11 |
class |
KroesRule12
Does estimated intake exceed 1800 µg/day ?
|
class |
KroesRule2
Are there structural alerts that raise concern for potential genotoxicity?
|
class |
KroesRule4
Does estimated intake exceed TTC of 0.15 µg/day ?
|
class |
KroesRule5
Does estimated intake exceed TTC of 1.5 mcg/day ?
|
class |
KroesRule7
Does estimated intake exceed TTC of 18µg/day ?
|
class |
KroesRule9 |
class |
RuleVerifyIntake |
| Modifier and Type | Class and Description |
|---|---|
class |
LewisTree
derived by Weka from table2.
|
| Modifier and Type | Class and Description |
|---|---|
class |
MOARules |
| Modifier and Type | Class and Description |
|---|---|
class |
RuleAlertsAche |
class |
RuleAlertsCNS |
class |
RuleAlertsNarcosis2_2_1 |
class |
RuleAlertsNarcosis3 |
class |
RuleAlertsReactive |
class |
RuleAlertsUncouplers |
class |
VerifyAlertsAche |
class |
VerifyAlertsCNS |
class |
VerifyAlertsNarcosis1 |
class |
VerifyAlertsNarcosis2 |
class |
VerifyAlertsNarcosis3 |
class |
VerifyAlertsReactive |
class |
VerifyAlertsUncouplers |
| Modifier and Type | Class and Description |
|---|---|
class |
ProteinBindingPlugin
Protein binding
|
| Modifier and Type | Class and Description |
|---|---|
class |
RuleProteinBindingAlerts |
class |
VerifyAlertsProteinBinding |
| Modifier and Type | Class and Description |
|---|---|
class |
CompoundLookup |
| Modifier and Type | Class and Description |
|---|---|
class |
SkinSensitisationPlugin
Skin sensitisation
|
| Modifier and Type | Class and Description |
|---|---|
class |
RuleSkinSensitisationAlerts |
class |
VerifyAlertsSkinSensitisation |
| Modifier and Type | Class and Description |
|---|---|
class |
SMARTCYPPlugin |
| Modifier and Type | Class and Description |
|---|---|
class |
VerhaarScheme2
An implementaton of Verhaar scheme for predicting toxicity mode of action.
|
| Modifier and Type | Class and Description |
|---|---|
class |
UserDefinedTree
A default decision tree class, implementing
IDecisionMethod interface. |
| Modifier and Type | Class and Description |
|---|---|
class |
CramerRules
An
UserDefinedTree descendant, implementing
the decision tree described in "Cramer G. |
| Modifier and Type | Class and Description |
|---|---|
class |
RevisedCramerDecisionTree
Assigns categories:
toxTree.tree.cramer3.CramerClass1
toxTree.tree.cramer3.CramerClass2
toxTree.tree.cramer3.CramerClass2
|
| Modifier and Type | Class and Description |
|---|---|
class |
SMARTSTree |
class |
SubstructureTree
A demo decision tree consisting of a single decision rule , which checks for
the presence of benzene ring.
|
| Modifier and Type | Class and Description |
|---|---|
class |
RuleInitAlertCounter |
class |
RuleVerifyAlertsCounter |
class |
RuleVerifyProperty
Verifies if property is >, < or = to a
RuleVerifyProperty.getProperty() value. |
class |
UserInputRule |
| Modifier and Type | Class and Description |
|---|---|
class |
VerhaarScheme
An implementaton of Verhaar scheme for predicting toxicity mode of action.
|
| Modifier and Type | Class and Description |
|---|---|
class |
RuleAlertsClass1 |
class |
RuleAlertsClass2 |
class |
RuleAlertsClass3 |
class |
RuleVerifyClass1Alerts |
class |
RuleVerifyClass2Alerts |
class |
RuleVerifyClass3Alerts |
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