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MolBase Class

MolBase Class defines the common attributes and APIs for Molecule and Reaction
Inheritance Hierarchy

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

The MolBase type exposes the following members.

Constructors
  NameDescription
Protected methodMolBase
Initializes a new instance of the MolBase class
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Properties
  NameDescription
Public propertyAtoms
Public propertyBonds
Public propertyCanonicalCode
Canonical Code of the structure
Public propertyExSMILES
Extended SMILES string
Public propertyFingerprints
The fingerprints of the structure. (documents)
Public propertyFingerprintsAsString
The string version of the fingerprints of the structure. (link)
Public propertyFormula
Formula in plain-text
Public propertyFormulaHtml
Formula in HTML
Public propertyFormulaSearchable
Normalized searchable formula
Public propertyIsEmpty
Public propertySMILES
SMILES string
Public propertyStructureKeys
A higher level of structure characterization (link)
Public propertyStructureKeysAsString
The string version of StructureKeys
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Methods
  NameDescription
Public methodAromatize
Public methodCleanup
Change atoms' position to make the structure looks nicer. If no coordinates, new 2D coordinates will be assigned. If it is a reaction, it also re-layout the reaction components.
Public methodCleanup(SetAtom)
Change atoms's position to make the structure looks nicers
Public methodCleanupIfNoCoordinates
Public methodClearRxnMapping
Public methodDekekulize
Convert rings to aromatic
Public methodEquals
Determines whether the specified Object is equal to the current Object.
(Inherited from Object.)
Public methodExpandAllBios
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 methodFindBond
Public methodFindBonds
Public methodFindFirstBond
Public methodGetBound
Public methodGetCanonicalCode
Create the canonical code
Protected methodGetFingerprints
Public methodGetHashCode
Serves as a hash function for a particular type.
(Inherited from Object.)
Public methodGetInChI
Public methodGetJSDraw
Public methodGetMolfile
Public methodGetSMILES
Protected methodGetStructureKeys
Public methodGetTexts
Public methodGetType
Gets the Type of the current instance.
(Inherited from Object.)
Public methodHasCoordinates
Public methodHasZCoordinates
Public methodKekulize
Convert aromatic rings into kekule form
Protected methodMemberwiseClone
Creates a shallow copy of the current Object.
(Inherited from Object.)
Public methodNeedV3000
Public methodStatic memberRead(Byte, String)
Read binary data
Public methodStatic memberRead(Byte, String)
Read binary data
Public methodStatic memberRead(Stream, String)
Read from stream
Public methodStatic memberRead(Stream, String)
Read from stream
Public methodStatic memberRead(String, String)
Read string
Public methodStatic memberRead(String, String)
Read string
Public methodStatic memberReadFile(String)
Read a file
Public methodStatic memberReadFile(Stream, String)
Read a file
Public methodStatic memberReadInChI
Read InChI string. InChI Extension has to be installed
Public methodStatic memberReadJSDraw
Read JSDraw HTML string
Public methodStatic memberReadMolfile
Read Molfile
Public methodStatic memberReadSMILES
Read SMILES string
Public methodRemoveAtomMaps
Public methodRemoveHydrogens
Public methodRemoveHydrogens(Boolean)
Public methodSaveImage(String)
Generate an image for the structure
Public methodSaveImage(Stream, String, Double)
Public methodSaveImage(Stream, String, Boolean, Boolean)
Generate an image for the structure
Public methodSaveImage(String, Int32, Int32, Int32)
Public methodSaveImage(String, Int32, Int32, Int32, Boolean)
Public methodSaveImage(Stream, String, Int32, Int32, Int32, Int32, Int32)
Generate structure image
Public methodSaveImage(Stream, String, Int32, Int32, Int32, Int32, Int32, Single)
Public methodSaveImage(Stream, String, Int32, Int32, Int32, Int32, Int32, Boolean, Boolean)
Generate structure image
Public methodSaveImage(Stream, String, Int32, Int32, Int32, Int32, Int32, Single, Boolean, Boolean)
Public methodSaveImage(Stream, String, Double, Int32, Int32, Int32, Int32, Int32, Single, Boolean, Boolean)
Public methodToHtmlImgData
Public methodToHtmlImgTag
Public methodToImage
Generate an image of the structure
Public methodToImage(Int32, Int32, Int32)
Generate an image of the structure
Public methodToImage(Int32, Int32, Int32, Boolean)
Generate an image of the structure
Public methodToMetafile
Generate a vector image, which is resizable
Public methodToMetafile(Boolean)
Generate a vector image, which is resizable
Public methodToMetafile(Single, Boolean)
Public methodToString (Overrides ObjectToString.)
Public methodToString(String)
Serialize the object to a string
Public methodTranslate
Translate the whole structure
Public methodWrite(String)
Write object into a file
Public methodWrite(Stream, String)
Store the object into a stream
Public methodWrite(Stream, String, Boolean)
Store the object into a stream
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Fields
See Also