org.openscience.cdk.geometry.cip

Interface ILigand

All Known Implementing Classes:

ImplicitHydrogenLigand, Ligand

public interface ILigand

Concept of a ligand in CIP terms, reflecting a side chain of a central atom that can have precedence over another.

Source code:

master

Belongs to CDK module:

cip

Method Summary

Modifier and Type	Method and Description
IAtomContainer	getAtomContainer() IAtomContainer of which this ligand is part.
IAtom	getCentralAtom() The central IAtom to which this ligand is connected via one IBond.
IAtom	getLigandAtom() IAtom of the ligand that is connected to the central IAtom via one IBond.
VisitedAtoms	getVisitedAtoms() Returns a list of visitedAtoms.
boolean	isVisited(IAtom atom) Returns a true if the atom has been visited before.

Method Detail

getAtomContainer

IAtomContainer getAtomContainer()

IAtomContainer of which this ligand is part.

Returns:

the IAtomContainer

getCentralAtom

IAtom getCentralAtom()

The central IAtom to which this ligand is connected via one IBond.

Returns:

the central atom

getLigandAtom

IAtom getLigandAtom()

IAtom of the ligand that is connected to the central IAtom via one IBond.

Returns:

the ligand atom

getVisitedAtoms

VisitedAtoms getVisitedAtoms()

Returns a list of visitedAtoms.

Returns:

a VisitedAtoms list with visited atoms

isVisited

boolean isVisited(IAtom atom)

Returns a true if the atom has been visited before.

Parameters:

atom - the atom to be analyzed

Returns:

true if the IAtom is the chiral atom, or part of the ligand