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ReactionMapping Class

Reaction atom-by-atom mapping
Inheritance Hierarchy

Namespace:  Scilligence.MolEngine
Assembly:  Scilligence.MolEngine (in Scilligence.MolEngine.dll) Version: 1.3.0.0 (7.0.0.39951)
Syntax
C#
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public class ReactionMapping : AAMapping

The ReactionMapping type exposes the following members.

Constructors
  NameDescription
Public methodReactionMapping
Construct a reactiom atom-by-atom mapping
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Methods
  NameDescription
Public methodEquals
Determines whether the specified Object is equal to the current Object.
(Inherited from Object.)
Protected methodFinalize
Allows an object to try to free resources and perform other cleanup operations before it is reclaimed by garbage collection.
(Inherited from Object.)
Public methodGetHashCode
Serves as a hash function for a particular type.
(Inherited from Object.)
Public methodGetType
Gets the Type of the current instance.
(Inherited from Object.)
Protected methodMemberwiseClone
Creates a shallow copy of the current Object.
(Inherited from Object.)
Public methodSearch(MolBase)
Do the mapping
(Inherited from AAMapping.)
Public methodSearch(MolBase, AAMappingMode)
Perform the mapping
(Overrides AAMappingSearch(MolBase, AAMappingMode).)
Public methodToString
Returns a string that represents the current object.
(Inherited from Object.)
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Examples
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Reaction query = Reaction.Read("c1ccccc1Cl>>c1ccccc1O");
ReactionMapping mapping = new ReactionMapping();
Reaction target = Reaction.Read("CCC1=CC=C(Cl)C=C1>>CCC1=CC=C(OCCC)C=C1");
ABMap map = mapping.Search(target);
BiMap.Enumerator e = map.Q2TAtomMap.GetEnumerator();
while (e.MoveNext())
{
    Console.WriteLine(e.Current.Key + " --> " + e.Curent.Value);
}
See Also