| Package | Description |
|---|---|
| com.molecularnetworks.start | |
| com.molecularnetworks.start.rules | |
| cramer2 |
Class
CramerRules is the implementation of Cramer rules [Cramer et al,78]. |
| cramer2.rules | |
| 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.core |
This packages contains only interface definitions, defining essential classes in toxTree application.
|
| toxtree.data | |
| toxTree.data |
Classes that hold the data used in
ToxTreeApp |
| toxTree.exceptions |
Exceptions defined for toxTree classes
|
| toxtree.plugins.ames | |
| toxtree.plugins.ames.rules | |
| toxtree.plugins.dnabinding | |
| toxtree.plugins.func | |
| toxtree.plugins.kroes.rules | |
| toxtree.plugins.moa | |
| toxtree.plugins.moa.rules | |
| toxtree.plugins.proteinbinding | |
| toxtree.plugins.search.rules | |
| toxtree.plugins.skinsensitisation | |
| toxtree.plugins.smartcyp | |
| toxtree.plugins.smartcyp.rules | |
| toxtree.plugins.verhaar2 |
Class
toxtree.plugins.verhaar2.VerhaarScheme is the implementation of modified Verhaar structural scheme, according to recommendation from |
| toxTree.qsar | |
| 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.cramer3.rules | |
| toxTree.tree.demo |
Two simple demo decision trees.
|
| toxTree.tree.rules |
The package contains several generic implementations of
IDecisionRule rules |
| toxTree.tree.rules.smarts |
SMARTS support.
|
| toxtree.ui.tree |
User interface for viewing and editing a decision tree
IDecisionMethod |
| toxtree.ui.tree.actions |
Actions (derived from
AbstractAction for the decision tree user interface
toxTree.ui.tree |
| 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. |
| verhaar.rules.helper |
| Modifier and Type | Method and Description |
|---|---|
StringBuffer |
BiodgeradationRules.explainRules(IDecisionResult result,
boolean verbose) |
| Constructor and Description |
|---|
BiodgeradationRules() |
| Modifier and Type | Method and Description |
|---|---|
boolean |
RuleMoreThanTwoHydroxyOnAromaticRing.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
Overrides the default
IDecisionRule behaviour. |
boolean |
RuleTerminalIsopropylNonCyclic.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
Overrides the default
IDecisionRule behaviour. |
boolean |
RuleTwoHalogensOnUnbranchedNonCyclic.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
Overrides the default
IDecisionRule behaviour. |
boolean |
RuleOneHalogenOnUnbranched.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
Overrides the default
IDecisionRule behaviour. |
boolean |
RuleTwoTerminalDoubleBondsOnUnbranched.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
Overrides the default
IDecisionRule behaviour. |
boolean |
RuleTwoTerminalDiaminoGroupsOnNonCyclic.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
Overrides the default
IDecisionRule behaviour. |
boolean |
RuleTwoOrMoreRings.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
Overrides the default
IDecisionRule behaviour. |
| Modifier and Type | Method and Description |
|---|---|
StringBuffer |
CramerRulesWithExtensions.explainRules(IDecisionResult result,
boolean verbose) |
| Constructor and Description |
|---|
CramerRulesWithExtensions() |
| Modifier and Type | Method and Description |
|---|---|
boolean |
RuleReadilyHydrolysedPO4.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleHasOnlySaltSulphonateSulphate.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected)
Calls the inherited
RuleOnlyAllowedSubstructures.verifyRule(IAtomContainer)
Removes sulphonate and sulphate groups if any by
FunctionalGroups.detachGroup(IAtomContainer, QueryAtomContainer)
and sets molflag property of a molecule to mf.setResidue(residue); This
makes subsequent rules to work with the residue rather than with the
original molecule If a rule needs the original structure instead, it can
get it by getProperty(MolFlags.PARENT) See for example Q24 and Q33 TODO
treat hydrochloride of amine as free amine |
| Modifier and Type | Method and Description |
|---|---|
StringBuffer |
EyeIrritationRules.explainRules(IDecisionResult result,
boolean verbose) |
| Constructor and Description |
|---|
EyeIrritationRules() |
| Modifier and Type | Method and Description |
|---|---|
protected boolean |
Rule38.acceptSubstituent(org.openscience.cdk.interfaces.IAtomContainer m) |
protected int |
Rule13_AliphaticMonoalcohols.countChain(org.openscience.cdk.interfaces.IAtomContainer m) |
protected org.openscience.cdk.interfaces.IAtomContainerSet |
Rule13_AliphaticMonoalcohols.extractChains(org.openscience.cdk.interfaces.IAtomContainer mol,
List<List<Integer>> matchedAtoms) |
org.openscience.cdk.interfaces.IAtomContainer |
RuleAqueousSolubility_10_2.getExampleMolecule(boolean ruleResult) |
org.openscience.cdk.interfaces.IAtomContainer |
RuleMolWeight_12_2.getExampleMolecule(boolean ruleResult) |
boolean |
Rule13_AliphaticMonoalcohols.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule38.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
| Modifier and Type | Method and Description |
|---|---|
StringBuffer |
MICRules.explainRules(IDecisionResult result,
boolean verbose) |
| Constructor and Description |
|---|
MICRules() |
| Modifier and Type | Method and Description |
|---|---|
protected boolean |
SA28.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
protected boolean |
SA28ter.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
protected boolean |
SA28bis.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
protected boolean |
SA25.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
protected boolean |
SA2.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject)
Simple prescreening
|
protected boolean |
SA27.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
boolean |
SA18.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
Find essential rings through SSSRFinder.findEssentialRings.
|
boolean |
SA26.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
SA10.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
| Modifier and Type | Method and Description |
|---|---|
StringBuffer |
MichaelAcceptorRules.explainRules(IDecisionResult result,
boolean verbose) |
| Constructor and Description |
|---|
MichaelAcceptorRules() |
| Modifier and Type | Method and Description |
|---|---|
StringBuffer |
BB_CarcMutRules.explainRules(IDecisionResult result,
boolean verbose) |
| Constructor and Description |
|---|
BB_CarcMutRules() |
| Modifier and Type | Method and Description |
|---|---|
protected boolean |
RuleAromaticAmineNoSulfonicGroup.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
protected boolean |
SA28bis_gen.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
protected boolean |
SA31a_nogen.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
protected boolean |
SA2_gen.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject)
Simple prescreening
|
protected boolean |
SA28_gen.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
protected boolean |
SA28ter_gen.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
protected boolean |
SA27_gen.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
protected boolean |
QSAR6Applicable.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
protected boolean |
SA25_gen.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
boolean |
SA20_nogen.substituentIsAllowed(org.openscience.cdk.interfaces.IAtomContainer a,
int[] place)
Only counts halogens directly connected to the ring and returns true
always.
|
boolean |
RuleAromaticAmineNoSulfonicGroup.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleAromaticDiazo.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
SA18_gen.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
Find essential rings through SSSRFinder.findEssentialRings.
|
boolean |
SA10_gen.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleDerivedAromaticAmines.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
QSAR6Applicable.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
SA20_nogen.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
| Modifier and Type | Method and Description |
|---|---|
StringBuffer |
SicretRules.explainRules(IDecisionResult result,
boolean verbose) |
| Constructor and Description |
|---|
SicretRules() |
| Modifier and Type | Method and Description |
|---|---|
String |
RuleLogP.inputProperty(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleAcidAnhydrides.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleAcrylicAndMethacrylicEsters.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleOandPQuinones.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleDi_Tri_Nitrobenzenes.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleCarbamoylHalide.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleAromaticAmines.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleQuaternaryOrganicAmmoniumAndPhosphoniumSalts.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleTriAndTetraHalogenatedBenzenes.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleLactonesFusedOrUnsaturated.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleAcrylicAcids.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleHasOnlyC_H_O.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleHalonitrobenzene.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleCatecholsResorcinolsHydroquinones.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleC10_C20AliphaticAlcohols.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
| Modifier and Type | Method and Description |
|---|---|
void |
IDecisionMethod.addDecisionRule(IDecisionRule rule) |
boolean |
IDecisionMethod.classify(org.openscience.cdk.interfaces.IAtomContainer mol,
IDecisionResult result) |
IDecisionMethod |
IDecisionMethodEditor.edit(Component owner,
IDecisionMethod method) |
StringBuffer |
IDecisionMethod.explainRules(IDecisionResult result,
boolean verbose) |
org.openscience.cdk.interfaces.IAtomContainer |
IDecisionRule.getExampleMolecule(boolean ruleResult)
if ruleResult is TRUE, returns the example molecule if the rule is answered YES
if ruleResult is FALSE, returns the example molecule if the rule is answered NO
|
void |
IDecisionMethod.setDecisionRule(IDecisionRule rule) |
void |
IDecisionRuleList.setRules(String[] customRules) |
boolean |
IDecisionRule.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
This is the core of a
IDecisionRule behaviour. |
boolean |
IDecisionMethod.verifyRules(org.openscience.cdk.interfaces.IAtomContainer mol,
IDecisionResult result) |
void |
IDecisionMethod.walkRules(IDecisionRule rule,
IProcessRule processor) |
| Modifier and Type | Method and Description |
|---|---|
void |
DecisionMethodsDataModule.viewMethod(IDecisionMethod method,
boolean editable) |
abstract void |
DataModule.viewMethod(IDecisionMethod method,
boolean editable) |
void |
DecisionMethodsDataModule.viewMethod(int methodIndex,
boolean editable) |
| Modifier and Type | Method and Description |
|---|---|
boolean |
IMoleculeLookup.find(org.openscience.cdk.interfaces.IAtomContainer mol) |
int |
IMoleculeLookup.find(Object property,
Object value) |
| Modifier and Type | Class and Description |
|---|---|
class |
DecisionMethodIOException
TODO add description
|
class |
DesisionMethodUIDException |
class |
DRuleException |
class |
DRuleNotImplemented
Thrown when a rule is not implemented.
|
class |
DRulePropertyNotAvailable |
class |
XMLDecisionMethodException
Thrown when processing
XMLSerializable. |
| Modifier and Type | Method and Description |
|---|---|
StringBuffer |
AmesMutagenicityRules.explainRules(IDecisionResult result,
boolean verbose) |
| Constructor and Description |
|---|
AmesMutagenicityRules() |
| Modifier and Type | Method and Description |
|---|---|
protected boolean |
SA25_gen.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
protected boolean |
SA27_gen.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
protected boolean |
RuleAromaticAmineNoSulfonicGroup.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
protected boolean |
QSAR6Applicable.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
protected boolean |
SA28bis_gen.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
protected boolean |
SA28_gen.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
protected boolean |
SA2_gen.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject)
Simple prescreening
|
protected boolean |
SA28ter_gen.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer processedObject) |
boolean |
RuleAromaticAmineNoSulfonicGroup.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
QSAR6Applicable.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleAromaticDiazo.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
SA10_gen.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
SA18_gen.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
Find essential rings through SSSRFinder.findEssentialRings.
|
boolean |
RuleDerivedAromaticAmines.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
| Modifier and Type | Method and Description |
|---|---|
StringBuffer |
DNABindingPlugin.explainRules(IDecisionResult result,
boolean verbose) |
| Constructor and Description |
|---|
DNABindingPlugin() |
| Modifier and Type | Method and Description |
|---|---|
StringBuffer |
FuncRules.explainRules(IDecisionResult result,
boolean verbose) |
| Constructor and Description |
|---|
FuncRules() |
| Modifier and Type | Method and Description |
|---|---|
boolean |
KroesRule8.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleKroesFig1Q1.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
| Constructor and Description |
|---|
MOARules() |
| Modifier and Type | Method and Description |
|---|---|
boolean |
RuleAlertsNarcosis1_1_2_1.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleAlertsNarcosis1_1_1.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleAlertsNarcosis1_1_1_1.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
| Modifier and Type | Method and Description |
|---|---|
StringBuffer |
ProteinBindingPlugin.explainRules(IDecisionResult result,
boolean verbose) |
| Constructor and Description |
|---|
ProteinBindingPlugin() |
| Modifier and Type | Method and Description |
|---|---|
boolean |
Find.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
| Modifier and Type | Method and Description |
|---|---|
StringBuffer |
SkinSensitisationPlugin.explainRules(IDecisionResult result,
boolean verbose) |
| Constructor and Description |
|---|
SkinSensitisationPlugin() |
| Modifier and Type | Method and Description |
|---|---|
StringBuffer |
SMARTCYPPlugin.explainRules(IDecisionResult result,
boolean verbose) |
| Constructor and Description |
|---|
SMARTCYPPlugin() |
| Modifier and Type | Method and Description |
|---|---|
dk.smartcyp.core.MoleculeKU |
SMARTCYPRuleRank1.calculate(org.openscience.cdk.interfaces.IAtomContainer iAtomContainerTmp) |
boolean |
SMARTCYPRuleRank1.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
returns true if at least one atom has a score assigned
|
boolean |
SMARTCYPRuleRank1.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
| Constructor and Description |
|---|
VerhaarScheme2() |
VerhaarScheme2(boolean reversed) |
| Modifier and Type | Method and Description |
|---|---|
boolean |
LinearDiscriminantRule.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
| Modifier and Type | Method and Description |
|---|---|
void |
AbstractTree.addDecisionRule(IDecisionRule rule) |
void |
BatchDecisionResultsList.addDecisionRule(IDecisionRule rule) |
boolean |
AbstractTree.classify(org.openscience.cdk.interfaces.IAtomContainer mol,
IDecisionResult result) |
boolean |
BatchDecisionResultsList.classify(org.openscience.cdk.interfaces.IAtomContainer mol,
IDecisionResult result) |
DecisionNodesList |
DecisionNodesFactory.createNodesList(IDecisionCategories classes,
String[] customRules,
int[][] customTransitions) |
DecisionNodesList |
IDecisionNodesFactory.createNodesList(IDecisionCategories classes,
String[] customRules,
int[][] customTransitions) |
static IDecisionRule |
AbstractRule.createRule(String className) |
StringBuffer |
AbstractTree.explainRules(IDecisionResult result,
boolean verbose) |
StringBuffer |
BatchDecisionResultsList.explainRules(IDecisionResult result,
boolean verbose) |
org.openscience.cdk.interfaces.IAtomContainer |
DecisionNode.getExampleMolecule(boolean ruleResult) |
org.openscience.cdk.interfaces.IAtomContainer |
AbstractRule.getExampleMolecule(boolean ruleResult) |
static org.openscience.cdk.interfaces.IAtomContainer |
AbstractRule.makeMolecule(boolean yes)
This is to ensure each derived class will provide an example of a
molecule which resolves to the yes and no rule outcome
|
void |
AbstractTree.setDecisionRule(IDecisionRule rule) |
void |
BatchDecisionResultsList.setDecisionRule(IDecisionRule rule) |
void |
RulesList.setRules(String[] customRules)
Sets RulesList given the names of
IDecisionRule classes
Example :
setRules(new String[] {
"toxTree.tree.rules.RuleSubstructure",
"toxTree.tree.rules.RuleAromatic"});
Rules are created from corresponding class names |
protected void |
AbstractTree.setRules(String[] customRules) |
protected boolean |
AbstractTree.verifyResidues(org.openscience.cdk.interfaces.IAtomContainerSet mols,
IDecisionResult result,
IDecisionRule rule) |
boolean |
DecisionNode.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
abstract boolean |
AbstractRuleHilightHits.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
AbstractTree.verifyRules(org.openscience.cdk.interfaces.IAtomContainer mol,
IDecisionResult result)
|
boolean |
BatchDecisionResultsList.verifyRules(org.openscience.cdk.interfaces.IAtomContainer mol,
IDecisionResult result) |
protected abstract boolean |
AbstractTree.verifyRules(org.openscience.cdk.interfaces.IAtomContainer mol,
IDecisionResult result,
IDecisionRule rule)
abstract method, to be implemented in the child class
|
protected boolean |
UserDefinedTree.verifyRules(org.openscience.cdk.interfaces.IAtomContainer mol,
IDecisionResult result,
IDecisionRule topRule) |
prefuse.data.Node |
Tree2PrefuseGraph.walkRules(IDecisionMethod tree) |
protected prefuse.data.Node |
Tree2PrefuseGraph.walkRules(IDecisionMethod tree,
IDecisionRule rule,
ArrayList<Integer> visited) |
protected void |
AbstractTree.walkRules(IDecisionRule rule,
ArrayList<Integer> visited,
IProcessRule processor) |
void |
AbstractTree.walkRules(IDecisionRule rule,
IProcessRule processor) |
void |
BatchDecisionResultsList.walkRules(IDecisionRule rule,
IProcessRule processor) |
| Constructor and Description |
|---|
RulesList(String[] customRules)
Creates RulesList given the names of
IDecisionRule classes
Example :
RulesList(new String[] {
"toxTree.tree.rules.RuleSubstructure",
"toxTree.tree.rules.RuleAromatic"});
Rules are created from corresponding class names |
UserDefinedTree(IDecisionCategories classes,
String[] customRules,
int[][] customTransitions,
IDecisionNodesFactory nodesFactory) |
| Modifier and Type | Method and Description |
|---|---|
StringBuffer |
CramerRules.explainRules(IDecisionResult result,
boolean verbose) |
protected org.openscience.cdk.interfaces.IRingSet |
RuleMonocarbocyclic.hasRingsToProcess(org.openscience.cdk.interfaces.IAtomContainer mol) |
protected org.openscience.cdk.interfaces.IRingSet |
RuleSomeBenzeneDerivatives.hasRingsToProcess(org.openscience.cdk.interfaces.IAtomContainer mol) |
protected org.openscience.cdk.interfaces.IRingSet |
RuleCyclopropaneEtc.hasRingsToProcess(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleHasOtherThanC_H_O_N_S2.oldVerifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleOnlyFuncGroupsQ30.substituentIsAllowed(org.openscience.cdk.interfaces.IAtomContainer a,
int[] place) |
boolean |
RuleRingComplexSubstituents30.substituentIsAllowed(org.openscience.cdk.interfaces.IAtomContainer a,
int[] place) |
boolean |
RuleHeterocyclicComplexSubstituents.substituentIsAllowed(org.openscience.cdk.interfaces.IAtomContainer a,
int[] place) |
boolean |
RuleSomeBenzeneDerivatives.substituentIsAllowed(org.openscience.cdk.interfaces.IAtomContainer a,
int[] place) |
boolean |
RuleLactonesFusedOrUnsaturated.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
Rule32.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule3FuncGroups.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleSufficientSulphonateGroups.verifyRule(org.openscience.cdk.interfaces.IAtomContainer molecule)
|
boolean |
RuleMonocycloalkanoneEtc.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleOnlyFuncGroupsQ30.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule3MemberedHeterocycle.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleLactoneOrCyclicDiester.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleRingComplexSubstituents30.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleToxicFunctionalGroups.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleHasOtherThanC_H_O_N_S2.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
Verifies the rule.
|
boolean |
RuleSimplyBranchedAliphaticHydrocarbon.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleMonocarbocyclic.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleHasOnlySaltSulphonateSulphate.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
Calls the inherited
RuleOnlyAllowedSubstructures.verifyRule(IAtomContainer)
Removes sulphonate and sulphate groups if any by
FunctionalGroups.detachGroup(IAtomContainer, QueryAtomContainer)
and sets molflag property of a molecule to mf.setResidue(residue); This
makes subsequent rules to work with the residue rather than with the
original molecule If a rule needs the original structure instead, it can
get it by getProperty(MolFlags.PARENT) See for example Q24 and Q33 TODO
treat hydrochloride of amine as free amine |
boolean |
RuleReadilyHydrolysedMononuclear.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleAliphaticWithSomeFuncGroups.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleSomeBenzeneDerivatives.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleReadilyHydrolysedToCommonterpene.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleHeteroaromatic.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleKetoneAlcoholEtc.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleAcyclicAcetalEsterOfQ30.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule3FuncGroups.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleMonocycloalkanoneEtc.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selector) |
boolean |
RuleOnlyFuncGroupsQ30.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleRingComplexSubstituents30.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleToxicFunctionalGroups.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleHasOtherThanC_H_O_N_S2.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleHeterocyclicComplexSubstituents.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleMonocarbocyclic.verifyRule(org.openscience.cdk.interfaces.IAtomContainer molecule,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleHasOnlySaltSulphonateSulphate.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleAliphaticWithSomeFuncGroups.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleAcyclicAcetalEsterOfQ30.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
| Constructor and Description |
|---|
CramerRules() |
| Modifier and Type | Method and Description |
|---|---|
StringBuffer |
RevisedCramerDecisionTree.explainRules(IDecisionResult result,
boolean verbose) |
| Constructor and Description |
|---|
RevisedCramerDecisionTree() |
RevisedCramerDecisionTree(TreeSpecification spec) |
TreeSpecification() |
| Modifier and Type | Method and Description |
|---|---|
protected boolean |
RuleQ9_C.extraTest(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
protected boolean |
RuleSMARTSSubstructureHydrolysis.extraTest(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected)
Allows to apply non-SMART based tests
|
protected boolean |
RuleQ9_D.extraTest(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
protected boolean |
RuleLactone.isFused(org.openscience.cdk.interfaces.IAtomContainer mol,
String tag_ring,
org.openscience.cdk.interfaces.IRingSet rings)
if we have fused rings, the tag_ring will appear in more than one ring
|
boolean |
RuleRingsSMARTSSubstituents.processRings(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleQ14_B.substituentIsAllowed(org.openscience.cdk.interfaces.IAtomContainer a,
int[] place) |
boolean |
RuleQ14_A.substituentIsAllowed(org.openscience.cdk.interfaces.IAtomContainer a,
int[] place) |
boolean |
RuleQ26.substituentIsAllowed(org.openscience.cdk.interfaces.IAtomContainer a,
int[] place) |
boolean |
RuleQ11.substituentIsAllowed(org.openscience.cdk.interfaces.IAtomContainer a,
int[] place) |
boolean |
RuleQ25.substituentIsAllowed(org.openscience.cdk.interfaces.IAtomContainer a,
int[] place) |
abstract boolean |
RuleRingsSMARTSSubstituents.substituentIsAllowed(org.openscience.cdk.interfaces.IAtomContainer a,
int[] place) |
Map<String,Integer> |
RuleSMARTSSubstructureTagged.tagAtoms(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected,
Map<String,ambit2.smarts.query.ISmartsPattern<org.openscience.cdk.interfaces.IAtomContainer>> smartsPatterns) |
protected org.openscience.cdk.interfaces.IRingSet |
RuleLactone.tagRings(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleQ22.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleQ17.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleQ2.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleQ21.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleQ16.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleQ5.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleQ28.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleSMARTSSubstructureHydrolysis.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleQ6.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleQ14_B.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleQ15.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleQ18_JM.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleQ3.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleQ20.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleQ14_A.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleQ21.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleLactone.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleQ16.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleQ26.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleQ11.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleQ4.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleQ28.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleSMARTSSubstructureHydrolysis.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleQ25.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleQ29.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleQ6.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleQ4A.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer arg1) |
protected boolean |
RuleQ6.verifyTerpene(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected,
int c,
int h) |
| Constructor and Description |
|---|
SMARTSTree() |
SubstructureTree() |
| Modifier and Type | Method and Description |
|---|---|
boolean |
LookupFile.find(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
ILookupFile.find(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
InChILookupFile.find(org.openscience.cdk.interfaces.IAtomContainer mol) |
org.openscience.cdk.interfaces.IAtomContainer |
RuleVerifyProperty.getExampleMolecule(boolean ruleResult) |
protected org.openscience.cdk.interfaces.IRingSet |
RuleRings.hasRingsToProcess(org.openscience.cdk.interfaces.IAtomContainer mol) |
String |
RuleVerifyProperty.inputProperty(org.openscience.cdk.interfaces.IAtomContainer mol) |
org.openscience.cdk.interfaces.IAtomContainer |
LookupFile.lookup(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleRingAllowedSubstituents.substituentIsAllowed(org.openscience.cdk.interfaces.IAtomContainer a,
int[] place) |
abstract boolean |
RuleRingSubstituents.substituentIsAllowed(org.openscience.cdk.interfaces.IAtomContainer a,
int[] place)
returns true if the substituent is allowed and false if it is forbidden
to be implemented by the inheriting class
|
boolean |
StructureAlertAmbit.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleStructuresList.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleCommonTerpene.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleVerifyProperty.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleElements.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleAnySubstructure.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleRingAllowedSubstituents.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleAnySubstituents.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleManyAromaticRings.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
StructureAlert.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
StructureAlertCDK.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleReadilyHydrolised.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
Returns true if the compound is readily hydrolised
Sets
MolFlags hydrolysis products
(to be used further ) |
boolean |
RuleAllSubstructures.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
returns true if all of the fragments are a substructure of mol
IDecisionRule.verifyRule(IAtomContainer) |
boolean |
RuleVerifyAlertsCounter.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleRingSubstituents.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleHeterocyclic.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleOpenChain.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleOnlyAllowedSubstructures.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleLipinski5.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
Returns true if all Lipinski Rule of Five are true
|
boolean |
RuleAromatic.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleCarbohydrate.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
RuleRingOtherThanAllowedSubstituents.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleInitAlertCounter.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
Assings value returned by
RuleVerifyProperty.getProperty() to molecule property with name given by RuleVerifyProperty.getPropertyName(). |
boolean |
RuleDescriptorRange.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol)
|
boolean |
UserInputRule.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleStructuresList.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleCommonTerpene.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleElements.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleAnySubstructure.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleRingAllowedSubstituents.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected)
returns true if only allowed substituents are found
|
boolean |
RuleReadilyHydrolised.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleRingSubstituents.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleSubstructures.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleOnlyAllowedSubstructures.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleCarbohydrate.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleRingOtherThanAllowedSubstituents.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleDescriptor.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
| Modifier and Type | Method and Description |
|---|---|
protected org.openscience.cdk.interfaces.IRingSet |
RuleSMARTSSubstructureAmbit.hasRingsToProcess(org.openscience.cdk.interfaces.IAtomContainer mol) |
protected boolean |
AbstractRuleSmartSubstructure.isAPossibleHit(org.openscience.cdk.interfaces.IAtomContainer mol,
T processedObject)
Returns true always.
|
boolean |
RuleSMARTSubstructureCDK.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
AbstractRuleSmartSubstructure.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
AbstractRuleSmartSubstructure.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
| Modifier and Type | Method and Description |
|---|---|
IDecisionMethod |
TreeEditorPanel.edit(Component owner,
IDecisionMethod method) |
| Modifier and Type | Method and Description |
|---|---|
static DecisionMethodsList |
NewRuleAction.forestFromTree(IDecisionMethod tree)
Creates forest of trees, each tree consists of a single rule.
|
static IDecisionMethod |
NewRuleAction.treeFromRule(IDecisionRule rule) |
| Constructor and Description |
|---|
VerhaarScheme() |
VerhaarScheme(boolean reversed) |
| Modifier and Type | Method and Description |
|---|---|
protected org.openscience.cdk.interfaces.IRingSet |
Rule144.hasRingsToProcess(org.openscience.cdk.interfaces.IAtomContainer mol) |
protected org.openscience.cdk.interfaces.IRingSet |
Rule142.hasRingsToProcess(org.openscience.cdk.interfaces.IAtomContainer mol) |
protected org.openscience.cdk.interfaces.IRingSet |
Rule143.hasRingsToProcess(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule21.substituentIsAllowed(org.openscience.cdk.interfaces.IAtomContainer a,
int[] place) |
boolean |
Rule143.substituentIsAllowed(org.openscience.cdk.interfaces.IAtomContainer a,
int[] place) |
boolean |
RuleLogPRange.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule03.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule152.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule153.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule23.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleIonicGroups.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule151.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule21.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule161.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule11.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule141.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule154.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule24.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule142.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule143.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
Rule152.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
Rule23.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
Rule171.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
RuleIonicGroups.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
Rule21.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
Rule161.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
boolean |
Rule24.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol,
org.openscience.cdk.interfaces.IAtomContainer selected) |
| Modifier and Type | Method and Description |
|---|---|
boolean |
RuleOnlyAllowedSubstructuresCounter.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleElementsCounter.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
boolean |
RuleAnySubstructureCounter.verifyRule(org.openscience.cdk.interfaces.IAtomContainer mol) |
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