Class ChemicalSpaceCreator
- java.lang.Object
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- com.actelion.research.chem.chemicalspaces.ChemicalSpaceCreator
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public class ChemicalSpaceCreator extends java.lang.Object
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Constructor Summary
Constructors Constructor Description ChemicalSpaceCreator(java.util.Set<java.lang.String> bbs, java.util.List<Reaction> reactions, java.io.File outdirectory)
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description void
create()
static boolean
matchesReactionRole(Reaction rxn, SSSearcherWithIndex[] searchers, int component, StereoMolecule reactant, long[] index)
void
setBBData(java.util.Map<java.lang.String,java.util.Map<java.lang.String,java.util.List<java.lang.String>>> bbData)
void
setBBs(java.util.Set<java.lang.String> bbs)
void
setOutdirectory(java.io.File outdirectory)
void
setReactions(java.util.List<Reaction> reactions)
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Constructor Detail
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ChemicalSpaceCreator
public ChemicalSpaceCreator(java.util.Set<java.lang.String> bbs, java.util.List<Reaction> reactions, java.io.File outdirectory)
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Method Detail
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setOutdirectory
public void setOutdirectory(java.io.File outdirectory)
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setBBs
public void setBBs(java.util.Set<java.lang.String> bbs)
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setBBData
public void setBBData(java.util.Map<java.lang.String,java.util.Map<java.lang.String,java.util.List<java.lang.String>>> bbData)
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setReactions
public void setReactions(java.util.List<Reaction> reactions)
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create
public void create()
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matchesReactionRole
public static boolean matchesReactionRole(Reaction rxn, SSSearcherWithIndex[] searchers, int component, StereoMolecule reactant, long[] index)
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