Package verhaar.rules

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

See: Description

Class Summary

Class	Description
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.