Package com.actelion.research.chem.mcs
Class MCSFast
- java.lang.Object
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- com.actelion.research.chem.mcs.MCSFast
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public class MCSFast extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description static int
PAR_CLEAVE_RINGS
static int
PAR_KEEP_AROMATIC_RINGS
static int
PAR_KEEP_RINGS
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description java.util.List<StereoMolecule>
getAllCommonSubstructures()
All molecules which are sub structures of an other molecule in the list are removed.StereoMolecule
getMCS()
double
getScore()
boolean
isConsiderAromaticRings()
boolean
isConsiderRings()
void
set(StereoMolecule mol, StereoMolecule frag)
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Field Detail
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PAR_CLEAVE_RINGS
public static final int PAR_CLEAVE_RINGS
- See Also:
- Constant Field Values
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PAR_KEEP_RINGS
public static final int PAR_KEEP_RINGS
- See Also:
- Constant Field Values
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PAR_KEEP_AROMATIC_RINGS
public static final int PAR_KEEP_AROMATIC_RINGS
- See Also:
- Constant Field Values
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Method Detail
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set
public void set(StereoMolecule mol, StereoMolecule frag)
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getAllCommonSubstructures
public java.util.List<StereoMolecule> getAllCommonSubstructures()
All molecules which are sub structures of an other molecule in the list are removed.- Returns:
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getMCS
public StereoMolecule getMCS()
- Returns:
- maximum common substructure at top of list or null of none common MCS was found.
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getScore
public double getScore()
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isConsiderAromaticRings
public boolean isConsiderAromaticRings()
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isConsiderRings
public boolean isConsiderRings()
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