Class Synthon
- java.lang.Object
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- com.actelion.research.chem.combinatorialspace.Synthon
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public class Synthon extends java.lang.Object
a Synthon is a reaction-specific representation of a building block, already encoding structural changes that occur upon the reaction (e.g. ring formations). A chemical reaction defined by synthons can easily be conducted by simply forming bonds between the connector atoms reactions: lists the reactions in which this synthon can participate, the value is the reactant ID the synthon has for the given reaction- Author:
- wahljo1
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Constructor Summary
Constructors Constructor Description Synthon(StereoMolecule origBB, StereoMolecule synthon)
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description void
addReaction(java.lang.String rxn, int rxnID)
boolean
areSynthonsCompatible(Synthon synthon1, Synthon synthon2)
StereoMolecule
getOrigBB()
java.util.Map<java.lang.String,java.lang.Integer>
getReactions()
StereoMolecule
getSynthon()
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Constructor Detail
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Synthon
public Synthon(StereoMolecule origBB, StereoMolecule synthon)
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Method Detail
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addReaction
public void addReaction(java.lang.String rxn, int rxnID)
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getOrigBB
public StereoMolecule getOrigBB()
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getSynthon
public StereoMolecule getSynthon()
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getReactions
public java.util.Map<java.lang.String,java.lang.Integer> getReactions()
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