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