Click or drag to resize

Combi Class

Combi Class is used to do CombiChem enumeration
Inheritance Hierarchy

Namespace:  Scilligence.MolEngine
Assembly:  Scilligence.MolEngine (in Scilligence.MolEngine.dll) Version: 1.3.0.0 (7.0.0.39951)
Syntax
C#
Copy
public class Combi : LicensedObject

The Combi type exposes the following members.

Constructors
  NameDescription
Public methodCombi
Initializes a new instance of the Combi class
Top
Properties
  NameDescription
Public propertyComponents
Top
Methods
  NameDescription
Public methodEnumerate
Public methodEnumNext
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 methodResetEnum
Public methodToString
Returns a string that represents the current object.
(Inherited from Object.)
Top
Examples
Copy
// read combi enumeration rule from a reaction
Reaction rule = Reaction.ReadSMILES("[R1]C.[R2]O.[R3]c1ncccc1>>[R3]c1nc(C[R1])cc(O[R2])c1");
rule.Cleanup(); // generate coordinates
rule.SaveImage("C:\\temp\\rule.png");

// prepare reagents
Molecule r1_1 = Molecule.ReadSMILES("BrC");
Molecule r2_1 = Molecule.ReadSMILES("CCO");
Molecule r3_1 = Molecule.ReadSMILES("Nc1ncccc1");

// combi
Combi combi = new Combi(rule);
Reaction result = combi.Enumerate(new Molecule[] { r1_1, r2_1, r3_1 });
result.Cleanup();
result.SaveImage("c:\\temp\\result.png");
See Also