Package verhaar.rules

The package contains implementations of IDecisionRule rules for VerhaarScheme decision tree.

See:
          Description

Class Summary
Rule01 Consists only of C,H,N,O,S,halogens (exluding I).
Rule03 Have a molecular mass (MW) not more than 600 Daltons.
Rule11 Does not contain I.
Rule13 Contain only C&H.
Rule14 Contain only C,H and halogen.
Rule141 Acyclic compound NOT containing halogen at beta-positions from unsaturations (e.g.
Rule142 Monocyclic compounds substituted with halogens.
Rule143 Monocyclic compounds that are unsubstituted or substituted with acyclic structures containing only C&H or complying with rule Rule141.
Rule144 Polycyclic compounds that are unsubstituted or substituted with acyclic structures containing only C&H or complying with Rule141.
Rule15 Contain only C,H,O.
Rule151 Linear ethers or monocyclic mono ethers, but not epoxides or peroxides.
Rule152 Aliphatic alcohols but not allylic/propargylic alcohols.
Rule153 Alcohols with aromatic moieties, but NOT phenols or benzylic alcohols.
Rule154 Ketones, but not alpha-, beta unsaturated ketones (e.g.
Rule16 Contain only C,H,N.
Rule161 Aliphatic secondary or tertiary amines.
Rule17 Contain only C,H,O and halogen.
Rule171 Halogenated compounds that comply with rule Rule15 but not alpha-, beta- halogen substituted compounds.
Rule21 Non- or weakly acidic phenols.
Rule22 Anilines with one nitro substituent and/or one to three chlorine substituents, and/or alkyl substituents.
Rule23 Be mononitroaromatics with one or two chlorine substituents and/or alkyl substituents.
Rule24 Primary alkyl amines (containing only C,H,N).
Rule25 Pyridines with one or two chlorine substituents and/or alkyl substituents.
Rule31 Possess alylic/propargylic activation.
Rule32 Possess benzylic activation.
Rule33 Be other compound with a (good) leaving group at an alpha position of a double or triple bond fragment.
Rule34 Possess a three-membered heterocyclic ring.
Rule35 Possess activated C-C double/triple bonds.
Rule36 Hydrazines or other compounds with a single , double or triple N-N linkage.
Rule37 Activated nitriles like alpha hydroxynitriles (cyanohidrins) or allylic /propargylic nitriles.
Rule38 Contain one of the following structural entities:
Rule4 Compounds acting by a specific mechanism.
RuleAlertsClass1  
RuleAlertsClass2  
RuleAlertsClass3  
RuleIonicGroups Uses QueryAssociationBond ro verify if the query compound has an ionic bond.
RuleLogPRange 0 <= LogP <= 6.
RuleRingMainStrucSubstituents  
RuleVerifyClass1Alerts  
RuleVerifyClass2Alerts  
RuleVerifyClass3Alerts  
VerhaarTreeResult  
 

Package verhaar.rules Description

The package contains implementations of IDecisionRule rules for VerhaarScheme decision tree.



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