toxTree.tree.rules.smarts

Interface IRuleSMARTSubstructures

All Superinterfaces:

IImplementationDetails

All Known Implementing Classes:

AbstractRuleSmartSubstructure, AcylTransferRule, AcylTransferRule, AcylTransferRule, DNABindingRule, FG, FG1, FG10, FG11, FG12, FG13, FG14, FG15, FG16, FG17, FG18, FG19, FG2, FG20, FG21, FG22, FG23_1, FG23_2, FG23_3, FG23_4, FG23_5, FG23_6, FG23_7, FG23_8, FG23_LS, FG24_1, FG24_2, FG24_3, FG24_LS, FG25, FG26, FG27, FG28, FG29, FG3_1, FG3_2, FG3_LS, FG30, FG31_1, FG31_2, FG31_3, FG31_4, FG31_5, FG31_6, FG31_7, FG31_8, FG31_9, FG31_LS, FG32, FG33_1, FG33_2, FG33_3, FG33_4, FG33_5, FG33_6, FG33_7, FG33_8, FG33_LS, FG34_1, FG34_2, FG34_LS, FG35_1, FG35_10, FG35_11, FG35_12, FG35_13, FG35_2, FG35_3, FG35_4, FG35_5, FG35_6, FG35_7, FG35_8, FG35_9, FG35_LS, FG36, FG37_1, FG37_2, FG37_3, FG37_4, FG37_LS, FG38, FG39, FG4, FG4_1, FG4_2, FG4_LS, FG40, FG41_1, FG41_2, FG41_3, FG41_4, FG41_5, FG41_LS, FG42, FG43, FG44, FG45, FG46_1, FG46_2, FG46_LS, FG47, FG48_1, FG48_2, FG48_LS, FG49, FG5, FG50_1, FG50_2, FG50_3, FG50_LS, FG51_1, FG51_2, FG51_3, FG51_LS, FG52_1, FG52_2, FG52_3, FG52_LS, FG53_1, FG53_2, FG53_3, FG53_LS, FG54, FG55, FG56, FG57, FG58, FG59, FG6, FG60, FG61, FG62, FG63, FG64, FG65, FG66, FG67, FG68, FG69, FG7, FG70, FG71, FG72, FG73, FG74_1, FG74_2, FG74_3, FG74_4, FG74_5, FG74_6, FG74_7, FG74_LS, FG75_1, FG75_2, FG75_3, FG75_4, FG75_LS, FG76, FG77, FG78_1, FG78_2, FG78_3, FG78_4, FG78_LS, FG79_1, FG79_2, FG79_3, FG79_4, FG79_LS, FG8, FG80_1, FG80_2, FG80_LS, FG81_1, FG81_2, FG81_3, FG81_4, FG81_LS, FG82_1, FG82_2, FG82_3, FG82_4, FG82_LS, FG83_1, FG83_2, FG83_3, FG83_4, FG83_LS, FG84_1, FG84_2, FG84_LS, FG85, FG86, FG87, FG88, FG89, FG9, FG90, KroesRule3, KroesRule6, MichaelAcceptorRule, MichaelAcceptorRule, MichaelAcceptorRule, PB29, PB30, ProteinBindingRule, QSAR6Applicable, QSAR6Applicable, Rule1, Rule10A, Rule10B, Rule11, Rule12A, Rule12B, Rule13A, Rule13B, Rule14, Rule14Aliphatic_glycerol_monoethers, Rule15, Rule151, Rule152, Rule153, Rule154, Rule16, Rule17, Rule171, Rule18, Rule19, Rule2, Rule20, Rule21, Rule22, Rule23, Rule24, Rule24, Rule25, Rule26, Rule27, Rule28, Rule29, Rule3, Rule31, Rule31, Rule32, Rule32, Rule33, Rule33, Rule34, Rule34, Rule35, Rule35, Rule36, Rule36, Rule37, Rule37, Rule38, Rule39, Rule4, Rule4A, Rule4B, Rule5, Rule6, Rule7, Rule8, Rule9A, Rule9B, RuleA_Lactams, RuleABUnsaturatedAldehyde, RuleABUnsaturatedAldehyde, RuleAcidImides, RuleAcrylicAndMethacrylicEsters, RuleAlcohol, RuleAlcohols, RuleAldehyde, RuleAldehyde, RuleAldehydes, RuleAlertsNarcosis1_1_1, RuleAlertsNarcosis1_1_1_1, RuleAlertsNarcosis1_1_2_1, RuleAlertsNarcosis1_1_2_3, RuleAliphaticCyclicNoBranches, RuleAliphaticEther, RuleAliphaticFusedRingsNonBranched, RuleAliphaticSaturatedAcidsAndHalogenatedAcids, RuleAlkylAldehyde, RuleAlkylAlkanolAmines, RuleAlkylHydrazine, RuleAlkylPhosphonate, RuleAlphaAlkynes, RuleAlphaHalogenatedAmidesAndThioamides, RuleAlyphaticSulphonicAcids, RuleAmine, RuleAminoAcids, RuleAromatic, RuleAromaticAldehyde, RuleAromaticAmineNoSulfonicGroup, RuleAromaticAmineNoSulfonicGroup, RuleAromaticAzo, RuleAromaticDiazo, RuleAromaticDiazo, RuleAromaticHalogen, RuleAromaticNGroups, RuleAromaticNitro, RuleAromaticSulphonicAcid, RuleArylMethylHalide, RuleAziridine, RuleAzo, RuleAzoGroup, RuleBenzene, RuleBenzeneAnalogues, RuleBenzylHalides, RuleBetaLactones, RuleCyanoGroupOnMoreThanEightAtomsChain, RuleDerivedAromaticAmines, RuleDerivedAromaticAmines, RuleDivalentSulphur, RuleEpoxide, RuleEpoxide, RuleEpoxides, RuleEsters, RuleEther, RuleEthyleneGlycolEthers, RuleFormaldehyde, RuleFreeABUnsaturatedHetero, RuleFuran, RuleHalide, RuleHalogenatedAlkanesAndAlkenes, RuleHalogenSubstitutedBranched, RuleHeteroaromatic, RuleHeterocycle, RuleHydrazine, RuleHydroPeroxides, RuleIminomethyl, RuleIsAromatic, RuleKetenes, RuleKetone, RuleKetone, RuleKetones, RuleLactone, RuleMoreThanTwoHydroxyOnAromaticRing, RuleNChloramine, RuleNHydroxy, RuleNitrile, RuleNitro, RuleNitrogenMustard, RuleNitrosamine, RuleNitroso, RuleNMethylol, RuleNNitroso, RuleNOxide, RuleNucleosides, RuleOneHalogenOnUnbranched, RulePhenols, RulePhosphateEsters, RulePhosphoricGroups, RuleprimaryAlkylHalide, RulePropiolactone, RulePyridineRing, RuleQ1, RuleQ10, RuleQ11, RuleQ12, RuleQ13, RuleQ14_A, RuleQ14_B, RuleQ15, RuleQ16, RuleQ17, RuleQ18_AI, RuleQ18_JM, RuleQ19, RuleQ2, RuleQ20, RuleQ21, RuleQ22, RuleQ25, RuleQ26, RuleQ27, RuleQ28, RuleQ29, RuleQ3, RuleQ4, RuleQ4A, RuleQ5, RuleQ6, RuleQ8, RuleQ9_A, RuleQ9_B, RuleQ9_C, RuleQ9_D, RuleRingsSMARTSSubstituents, RuleSMARTSSubstructureAmbit, RuleSMARTSSubstructureHydrolysis, RuleSMARTSSubstructureTagged, RuleSMARTSubstructure, RuleSMARTSubstructureCDK, RuleTerminalIsopropylNonCyclic, RuleTerminalTertButyl, RuleTertiaryAmine, RuleTriazineRing, RuleTrifluoromethyl, RuleTwoHalogensOnUnbranchedNonCyclic, RuleTwoTerminalDiaminoGroupsOnNonCyclic, RuleTwoTerminalDoubleBondsOnUnbranched, RuleUnchargedOrganophosphates, RuleUrethaneDerivatives, SA1, SA1_gen, SA1_gen, SA10, SA10_gen, SA10_gen, SA11, SA11_gen, SA11_gen, SA12, SA12_gen, SA12_gen, SA13, SA13_gen, SA13_gen, SA14, SA14_gen, SA14_gen, SA15, SA15_gen, SA15_gen, SA16, SA16_gen, SA16_gen, SA17_nogen, SA18, SA18_gen, SA18_gen, SA19, SA19_gen, SA19_gen, SA2, SA2_gen, SA2_gen, SA21, SA21_gen, SA21_gen, SA22, SA22_gen, SA22_gen, SA23, SA23_gen, SA23_gen, SA24, SA24_gen, SA24_gen, SA25, SA25_gen, SA25_gen, SA26_gen, SA26_gen, SA27, SA27_gen, SA27_gen, SA28, SA28_gen, SA28_gen, SA28bis, SA28bis_gen, SA28bis_gen, SA28ter, SA28ter_gen, SA28ter_gen, SA29, SA29_gen, SA29_gen, SA3, SA3_gen, SA3_gen, SA30, SA30_gen, SA30_gen, SA31a_nogen, SA31b_nogen, SA31c_nogen, SA32, SA33, SA34, SA35, SA36, SA37_gen, SA37_gen, SA38_gen, SA38_gen, SA39_gen_and_nogen, SA39_gen_and_nogen, SA4, SA4_gen, SA4_gen, SA40_nogen, SA41_nogen, SA42_nogen, SA43_nogen, SA44_nogen, SA45_nogen, SA46_nogen, SA47_nogen, SA48_nogen, SA49_nogen, SA5, SA5_gen, SA5_gen, SA50_nogen, SA51_nogen, SA52_nogen, SA53_nogen, SA54_nogen, SA55_nogen, SA56_nogen, SA57_Ames, SA58_Ames, SA59_Ames, SA6, SA6_gen, SA6_gen, SA60_Ames, SA61_Ames, SA62_Ames, SA63_Ames, SA64_Ames, SA65_Ames, SA66_Ames, SA67_Ames, SA68_Ames, SA69_Ames, SA7, SA7_gen, SA7_gen, SA8, SA8_gen, SA8_gen, SA9, SA9_gen, SA9_gen, ShiffBaseRule, ShiffBaseRule, ShiffBaseRule, SkinSensitisationRule, SN1Rule, SN2Rule, SN2Rule, SN2Rule, SNARRule, SNARRule, StructureAlert, StructureAlertAmbit, StructureAlertCDK

public interface IRuleSMARTSubstructures
extends IImplementationDetails

Method Summary

Modifier and Type	Method and Description
void	addSubstructure(String smarts)
void	addSubstructure(String title, String smarts)
void	clearSubstructures()
boolean	containsAllSubstructures()
void	deleteSubstructure(String title)
String	getSubstructure(String title)
void	setContainsAllSubstructures(boolean value)
void	setSubstructure(String title, String smarts)

Methods inherited from interface toxTree.core.IImplementationDetails

getImplementationDetails

Method Detail

addSubstructure

void addSubstructure(String smarts)
              throws ambit2.smarts.query.SMARTSException

Throws:

ambit2.smarts.query.SMARTSException

addSubstructure

void addSubstructure(String title,
                     String smarts)
              throws ambit2.smarts.query.SMARTSException

Throws:

ambit2.smarts.query.SMARTSException

setSubstructure

void setSubstructure(String title,
                     String smarts)
              throws ambit2.smarts.query.SMARTSException

Throws:

ambit2.smarts.query.SMARTSException

getSubstructure

String getSubstructure(String title)
                throws ambit2.smarts.query.SMARTSException

Parameters:

title -

Returns:

smarts, corresponding to title

Throws:

ambit2.smarts.query.SMARTSException

clearSubstructures

void clearSubstructures()

deleteSubstructure

void deleteSubstructure(String title)

containsAllSubstructures

boolean containsAllSubstructures()

setContainsAllSubstructures

void setContainsAllSubstructures(boolean value)