Package org.jmol.symmetry
Class CIPData
java.lang.Object
org.jmol.symmetry.CIPData
- Direct Known Subclasses:
CIPDataSmiles
,CIPDataTracker
A helper class to handle application-specific analysis and store
information needed by CIPChirality and CIPDataSmiles.
Subclassed as CIPDataSmiles to also allow Jmol's
"...SMILES...".find("SMILES","chirality")
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Field Summary
Fields -
Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionprotected BS[]
Retrieve an array of bit sets that match a given SMARTSprotected void
init()
initializer -- called also by CIPDataSmilesprotected boolean
Subclass identifierprotected BS
Return a bit set corresponding to a SMARTSActual constructor.void
setRule6Full
(boolean rrrr)
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Field Details
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testRule6Full
public boolean testRule6FullA flag that, if set, returns rr for bicyclo[2.2.2]octane -
vNorm
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vTemp
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Constructor Details
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CIPData
public CIPData()
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Method Details
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isTracker
protected boolean isTracker()Subclass identifier- Returns:
- true for CIPDataTracker
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set
Actual constructor.- Parameters:
vwr
- Jmol viewerbsAtoms
- selected atoms- Returns:
- this
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init
protected void init()initializer -- called also by CIPDataSmiles -
getList
Retrieve an array of bit sets that match a given SMARTS- Parameters:
smarts
-- Returns:
- array of matching bit sets
- Throws:
Exception
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match
Return a bit set corresponding to a SMARTS- Parameters:
smarts
-- Returns:
- bit set matching this SMARTS
- Throws:
Exception
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setRule6Full
public void setRule6Full(boolean rrrr)
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