The Molecule type exposes the following members.
Constructors
| Name | Description | |
|---|---|---|
 | Molecule | Overloaded. |
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.) |
Properties
| Name | Description | |
|---|---|---|
 | AssignFormalCharge |
Formal charge assignation property
|
| AssignPartialCharge |
Partial charge assignation property
|
| Atom |
Atom iterator
|
| AtomNOSP |
Nitrogen, Oxygen, Sulfur and Phosphor atom only iterator
|
| Bond |
Bond iterator
|
| Chiral |
Chiral flag property
|
| CountAtoms |
Returns number of Atoms
|
| CountBonds |
Returns number of Bonds
|
| CountHeteroAtoms |
Returns number of Hetero Atoms (not C)
|
| CountNoneHydrogenAtoms |
Returns number of Atoms not H
|
| CountRings |
Returns number of Rings
|
| Energy |
Molecule energy property
|
| Flag |
Byte Flag property
(Inherited from BaseObject.) |
| HydrogenAtom |
Hydrogen Atom iterator
|
| Index |
Index property
(Inherited from BaseObject.) |
| IsStateAromaticityDetected |
Ring aromaticity has been computed or not
|
| IsStateFragmentDetected |
Graph fragment has been searched
|
| IsStateHydrogenAdded |
Missing Hydrogen has been added
|
| IsStateRingDetected |
Ring has been searched or not
|
| Name |
Molecule name property
|
| NoneChargedHydrogenAtom |
Non charged hydrogen Atom iterator
|
| NoneHydrogenAtom |
Non hydrogen Atom iterator
|
| NoneHydrogenBond |
No heavy H Bond iterator
|
| Ring |
Ring iterator
|
| RingAtom |
Ring Atom iterator
|
| SubGroups |
Sub Group of atoms
|
| Type |
Defines Molecule Molecule..::.MoleculeType property
|
