The Molecule type exposes the following members.

Methods

  NameDescription
AddAtomOverloaded.
AddBondOverloaded.
AddHydrogensOverloaded.
AddPolarHydrogens
Add all missing Hydrogens for HeteroAtom only. (see AddHydrogens(Atom))
Analyse
Analyse chemical graph :
  • Search smallest set of smallest rings
  • Detect Aromaticity
  • Attributes AtomContextFeatures properties
Clear
Clear Mol object and reset all flags to false
ClearFlags
Clear Internal, all Atom and Bond flags
CompareTo
Compare two BaseObject object using Index value
(Inherited from BaseObject.)
ContainsUnconnectedAtom
Loot over all Atom to see if at least one Atom has no Bond
CountAromaticBond
Number of aromatic bonds
CountAtomicElementOverloaded.
CountDoubleBond
Number of double bonds
CountNitrogen
Number of nitrogen atom
CountOxygen
Number of oxygen atom
CountSingleBond
Number of single bonds
CountSulfur
Number of sulfur atom
CountTripleBond
Number of triple bonds
DeleteAtomOverloaded.
DeleteBond
Delete the given Bond from this molecule
Dispose
IDisposable to use "using () ..." syntax
EqualsOverloaded.
ExistsBondOverloaded.
Finalize
Allows an Object to attempt to free resources and perform other cleanup operations before the Object is reclaimed by garbage collection.
(Inherited from Object.)
FindBondedRingAtom
Search and find next atom in ring completing the sequence : previous - root - ...
GetHashCode
Override GetHashCode method of the base class
(Inherited from BaseObject.)
GetType
Gets the Type of the current instance.
(Inherited from Object.)
Has2D
Check if Mol contains only 2D _coordinates (all Z _coordinates are set to 0)
Has3D
Check if Mol contains 3D _coordinates (at least oneZ _coordinates is not set to 0)
Kekulize
Beta: Kekulize current graph (interpret aromatic ring's atom)
MemberwiseClone
Creates a shallow copy of the current Object.
(Inherited from Object.)
MissingHydrogens
Computes number of missing Hydrogen. This function is used for formula and molweight calculation
MolWeight
Computes Molecular weight
RemoveHydrogens
Removes Hydrogen atoms. (call DeleteAtom(Int32) method)
Rotate
Rotate molecule
ToString
Returns a String that represents the current Object.
(Inherited from Object.)

See Also