public class RBlastMoleculeFromSignatureBuilder
extends signature.AbstractGraphBuilder
Constructor and Description |
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RBlastMoleculeFromSignatureBuilder(org.openscience.cdk.interfaces.IChemObjectBuilder builder)
Uses the chem object builder for making molecules.
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Modifier and Type | Method and Description |
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org.openscience.cdk.interfaces.IAtomContainer |
getAtomContainer()
Gets the atom container.
|
boolean |
isBondSensitive() |
boolean |
isUseAromatics() |
boolean |
isUseCharge() |
void |
makeEdge(int vertexIndex1,
int vertexIndex2,
java.lang.String vertexSymbol1,
java.lang.String vertexSymbol2,
java.lang.String edgeLabel) |
void |
makeGraph() |
void |
makeVertex(java.lang.String label) |
void |
setBondSensitive(boolean isBondSensitive) |
void |
setUseAromatics(boolean useAromatics) |
void |
setUseCharge(boolean useCharge) |
public RBlastMoleculeFromSignatureBuilder(org.openscience.cdk.interfaces.IChemObjectBuilder builder)
builder
- a builder for CDK molecules.public void makeEdge(int vertexIndex1, int vertexIndex2, java.lang.String vertexSymbol1, java.lang.String vertexSymbol2, java.lang.String edgeLabel)
makeEdge
in class signature.AbstractGraphBuilder
vertexIndex1
- vertexIndex2
- vertexSymbol1
- vertexSymbol2
- edgeLabel
- public void makeGraph()
makeGraph
in class signature.AbstractGraphBuilder
public void makeVertex(java.lang.String label)
makeVertex
in class signature.AbstractGraphBuilder
label
- public org.openscience.cdk.interfaces.IAtomContainer getAtomContainer()
public boolean isUseAromatics()
public void setUseAromatics(boolean useAromatics)
useAromatics
- if true, will use aromatic symbolspublic boolean isUseCharge()
public void setUseCharge(boolean useCharge)
useCharge
- if true, charge symbols will be outputpublic boolean isBondSensitive()
public void setBondSensitive(boolean isBondSensitive)
isBondSensitive
- if true, bond order symbols will be used