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MolMapping Class

Molecule 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 MolMapping : AAMapping

The MolMapping type exposes the following members.

Constructors
  NameDescription
Public methodMolMapping
Construct a mapping object for molecule search
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Properties
  NameDescription
Public propertyHighlighting
Public propertyMatchAtomCharge
Match atom charges
Public propertyMatchAtomType
Match atom types
Public propertyMatchBondType
Match bond types
Public propertyMatchImplicitH
Match implicit hydrogen
Public propertyMatchImplixcitH
Public propertyMatchStereochemistry
Match stereochemistry
Public propertyScreening
Set this to true to do screening before 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 methodFindMCS
Find most common substructure
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.)
Public methodMCS
Find most common substructure
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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Molecule query = Molecule.Read("c1ccccc1");
MolMapping mapping = new MolMapping();
Molecule target = Molecule.Read("CCC1=CC=CC=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