@TestClass(value="org.openscience.cdk.smsd.algorithm.vflib.VFLibTest") public class DefaultRGraphAtomMatcher extends Object implements AtomMatcher
Constructor and Description |
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DefaultRGraphAtomMatcher()
Constructor
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DefaultRGraphAtomMatcher(IAtomContainer queryContainer,
IAtom atom,
boolean shouldMatchBonds)
Constructor
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DefaultRGraphAtomMatcher(IAtomContainer queryContainer,
IAtom template,
int blockedPositions,
boolean shouldMatchBonds)
Constructor
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Modifier and Type | Method and Description |
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boolean |
isBondMatchFlag() |
boolean |
matches(IAtomContainer targetContainer,
IAtom targetAtom) |
void |
setBondMatchFlag(boolean shouldMatchBonds) |
void |
setMaximumNeighbors(int maximum) |
void |
setSymbol(String symbol) |
public DefaultRGraphAtomMatcher()
public DefaultRGraphAtomMatcher(IAtomContainer queryContainer, IAtom atom, boolean shouldMatchBonds)
queryContainer
- query atom containeratom
- query atomshouldMatchBonds
- bond matching flagpublic DefaultRGraphAtomMatcher(IAtomContainer queryContainer, IAtom template, int blockedPositions, boolean shouldMatchBonds)
queryContainer
- query atom containertemplate
- query atomblockedPositions
- shouldMatchBonds
- bond matching flagpublic boolean isBondMatchFlag()
public final void setBondMatchFlag(boolean shouldMatchBonds)
shouldMatchBonds
- the shouldMatchBonds to setpublic boolean matches(IAtomContainer targetContainer, IAtom targetAtom)
matches
in interface AtomMatcher
public void setMaximumNeighbors(int maximum)
maximum
- numbers of connected atoms allowedpublic void setSymbol(String symbol)
symbol
-