org.openscience.cdk.isomorphism.matchers

Interface IRGroup

All Known Implementing Classes:

RGroup

public interface IRGroup

Represents a single substitute structure in an IRGroupList.

The order of attachment points is provided (first and second only, conform RGFile spec). This order is relevant when the structure connects to the root with more than one bond.

Author:

John Mayfield

See Also:

IRGroupList, IRGroup

Method Summary

Modifier and Type	Method and Description
IAtom	getFirstAttachmentPoint() Get the first attachment point of the RGroup.
IAtomContainer	getGroup() Get the connection table of atoms/bonds for this Rgroup.
IAtom	getSecondAttachmentPoint() Get the optional second attachment point of the RGroup.

Method Detail

getGroup

IAtomContainer getGroup()

Get the connection table of atoms/bonds for this Rgroup.

Returns:

the connection table

getFirstAttachmentPoint

IAtom getFirstAttachmentPoint()

Get the first attachment point of the RGroup.

Returns:

the first attachment point

getSecondAttachmentPoint

IAtom getSecondAttachmentPoint()

Get the optional second attachment point of the RGroup.

Returns:

the second attachment point or null.