Package chemaxon.struc
Class BicycloStereoDescriptor
java.lang.Object
chemaxon.struc.BicycloStereoDescriptor
This class is the atom index based representation which can be assigned to
'endo', 'exo', 'syn', 'anti' ligands of bicyclo[x.y.z]alkanes
in case of 0 dimension molecules.
The descriptor is a record of the elements as follows
- ring connection atom of the ligand
- orientation of the ligand (towards lowest bridge, etc.)
- atom array of the first bridge
- atom array of the second bridge
Bridges are identified by the highest contained atom index, higher bridge is the one with the highest atom index, lower is the other one.
- Since:
- Marvin 5.5
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Field Summary
Modifier and TypeFieldDescriptionstatic final int
Direction of the ligand is not defined, it can be oriented towards both of the bridges (e.g.static final int
The ligand is towards the bridge with the higher index.static final int
The ligand is towards the bridge with the lower index. -
Constructor Summary
ConstructorDescriptionBicycloStereoDescriptor
(MolAtom connectionAtom, int stereoValue, MolAtom[] bridge1, MolAtom[] bridge2) Creates a new stereo descriptor for bicyclo stereo. -
Method Summary
Modifier and TypeMethodDescriptionboolean
compareTo
(BicycloStereoDescriptor bicycloStereoDescriptor) Compares two bicyclostereo descriptors.Returns the ring atom connected to the ligand.int
Returns the ring atom index connected to the ligand.int[]
Return the atom indexes of the atoms of the bridge with the higher index.MolAtom[]
Return the atoms of the bridge with the higher index.int[]
Return the atom indexes of the atoms of the bridge with the lower index.MolAtom[]
Return the atoms of the bridge with the lower index.int
Return the bicyclo stereo value.toString()
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Field Details
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TOWARDS_HIGHER_BRIDGE
public static final int TOWARDS_HIGHER_BRIDGEThe ligand is towards the bridge with the higher index.- See Also:
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TOWARDS_LOWER_BRIDGE
public static final int TOWARDS_LOWER_BRIDGEThe ligand is towards the bridge with the lower index.- See Also:
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TOWARDS_EITHER_BRIDGE
public static final int TOWARDS_EITHER_BRIDGEDirection of the ligand is not defined, it can be oriented towards both of the bridges (e.g. it is connected to the ring system by a wiggly bond).- See Also:
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Constructor Details
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BicycloStereoDescriptor
public BicycloStereoDescriptor(MolAtom connectionAtom, int stereoValue, MolAtom[] bridge1, MolAtom[] bridge2) Creates a new stereo descriptor for bicyclo stereo.- Parameters:
connectionAtom
- the ring atom connected to the ligandstereoValue
- the stereo valuebridge1
- the atoms of the first bridgebridge2
- the atoms of the other bridge
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Method Details
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getConnectionAtom
Returns the ring atom connected to the ligand.- Returns:
- the connection atom.
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getConnectionAtomIndex
public int getConnectionAtomIndex()Returns the ring atom index connected to the ligand.- Returns:
- the connection atom index.
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getStereoValue
public int getStereoValue()Return the bicyclo stereo value.- Returns:
- the bicyclo stereo value.
- See Also:
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getHighBridgeAtoms
Return the atoms of the bridge with the higher index.- Returns:
- the atoms of the bridge with the higher index.
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getLowBridgeAtoms
Return the atoms of the bridge with the lower index.- Returns:
- the atoms of the bridge with the lower index.
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getHighBridgeAtomIndexes
public int[] getHighBridgeAtomIndexes()Return the atom indexes of the atoms of the bridge with the higher index.- Returns:
- the atoms of the bridge with the higher index.
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getLowBridgeAtomIndexes
public int[] getLowBridgeAtomIndexes()Return the atom indexes of the atoms of the bridge with the lower index.- Returns:
- the atoms of the bridge with the lower index.
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toString
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compareTo
Compares two bicyclostereo descriptors.- Parameters:
bicycloStereoDescriptor
- the descriptor to be compared- Returns:
- true if the argument descriptors is equal to this descriptor, false otherwise
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