The Molecule type exposes the following members.
Methods
| Name | Description | |
|---|---|---|
| AddAtom | Overloaded. | |
| AddBond | Overloaded. | |
| AddHydrogens | Overloaded. | |
| AddPolarHydrogens |
Add all missing Hydrogens for HeteroAtom only. (see AddHydrogens(Atom))
| |
| Analyse |
Analyse chemical graph :
| |
| Clear |
Clear Mol object and reset all flags to false
| |
| ClearFlags | ||
| CompareTo |
Compare two BaseObject object using Index value
(Inherited from BaseObject.) | |
| ContainsUnconnectedAtom | ||
| CountAromaticBond |
Number of aromatic bonds
| |
| CountAtomicElement | Overloaded. | |
| 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
| |
| DeleteAtom | Overloaded. | |
| DeleteBond |
Delete the given Bond from this molecule
| |
| Dispose |
IDisposable to use "using () ..." syntax
| |
| Equals | Overloaded. | |
| ExistsBond | Overloaded. | |
| 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 | (Inherited from Object.) |