Class DefaultVFAtomMatcher
java.lang.Object
org.openscience.cdk.smsd.algorithm.matchers.DefaultVFAtomMatcher
- All Implemented Interfaces:
VFAtomMatcher
Deprecated.
This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public
access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent
version of SMSD is available at http://github.com/asad/smsd.
Checks if atom is matching between query and target molecules.
- Author:
- Syed Asad Rahman <asad@ebi.ac.uk>
- Source code:
- main
- Belongs to CDK module:
- smsd
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Constructor Summary
ConstructorsConstructorDescriptionDeprecated.ConstructorDefaultVFAtomMatcher
(IAtomContainer queryContainer, IAtom atom, boolean shouldMatchBonds) Deprecated.ConstructorDefaultVFAtomMatcher
(IAtomContainer queryContainer, IAtom template, int blockedPositions, boolean shouldMatchBonds) Deprecated.ConstructorDefaultVFAtomMatcher
(IQueryAtom smartQueryAtom, IQueryAtomContainer container) Deprecated.Constructor -
Method Summary
Modifier and TypeMethodDescriptionboolean
Deprecated.boolean
matches
(TargetProperties targetContainer, IAtom targetAtom) Deprecated.final void
setBondMatchFlag
(boolean shouldMatchBonds) Deprecated.void
setMaximumNeighbors
(int maximum) Deprecated.void
Deprecated.
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Constructor Details
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DefaultVFAtomMatcher
public DefaultVFAtomMatcher()Deprecated.Constructor -
DefaultVFAtomMatcher
Deprecated.Constructor- Parameters:
queryContainer
- query atom containeratom
- query atomshouldMatchBonds
- bond matching flag
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DefaultVFAtomMatcher
Deprecated.Constructor- Parameters:
smartQueryAtom
- query atomcontainer
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DefaultVFAtomMatcher
public DefaultVFAtomMatcher(IAtomContainer queryContainer, IAtom template, int blockedPositions, boolean shouldMatchBonds) Deprecated.Constructor- Parameters:
queryContainer
- query atom containertemplate
- query atomblockedPositions
-shouldMatchBonds
- bond matching flag
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Method Details
-
isBondMatchFlag
public boolean isBondMatchFlag()Deprecated.- Returns:
- the shouldMatchBonds
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setBondMatchFlag
public final void setBondMatchFlag(boolean shouldMatchBonds) Deprecated.- Parameters:
shouldMatchBonds
- the shouldMatchBonds to set
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setMaximumNeighbors
public void setMaximumNeighbors(int maximum) Deprecated.- Parameters:
maximum
- numbers of connected atoms allowed
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setSymbol
Deprecated.- Parameters:
symbol
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matches
Deprecated.- Specified by:
matches
in interfaceVFAtomMatcher
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