Serialized Form

Package org.openscience.cdk.isomorphism

Class org.openscience.cdk.isomorphism.IsomorphismTester extends Object implements Serializable

serialVersionUID:

2499779110996693974L

Serialized Fields

baseTable

long[] baseTable

sortedBaseTable

long[] sortedBaseTable

compareTable

long[] compareTable

sortedCompareTable

long[] sortedCompareTable

base

IAtomContainer base

compare

IAtomContainer compare

Package org.openscience.cdk.isomorphism.matchers

Class org.openscience.cdk.isomorphism.matchers.RGroupQuery extends QueryChemObject implements Serializable

serialVersionUID:

-1656116487614720605L

Serialized Fields

rootStructure

IAtomContainer rootStructure

The root structure (or scaffold) to which R-groups r attached.

rGroupDefinitions

Map<K,V> rGroupDefinitions

Rgroup definitions, each a list of possible substitutes for the given R number.

rootAttachmentPoints

Map<K,V> rootAttachmentPoints

For each Rgroup Atom there may be a map containing (number,bond), being the attachment order (1,2) and the bond to attach to.