Sketch Properties |
The Sketch type exposes the following members.
Properties| Name | Description | |
|---|---|---|
 | Atoms |
The collection contains all atoms.
(Inherited from Molecule.) |
| Bonds |
The collection contains all bonds.
(Inherited from Molecule.) |
| CanonicalCode |
Canonical Code of the structure
(Inherited from MolBase.) |
| Chiralities | (Inherited from Molecule.) |
| Composition |
Returns element composition
(Inherited from Molecule.) |
| ExactMass |
Returns the molecular exact mass
(Inherited from Molecule.) |
| ExSMILES |
Extended SMILES string
(Inherited from MolBase.) |
| Fingerprints |
The fingerprints of the structure. (documents)
(Inherited from MolBase.) |
| FingerprintsAsString |
The string version of the fingerprints of the structure. (link)
(Inherited from MolBase.) |
| Formula |
Formula in plain-text
(Inherited from MolBase.) |
| FormulaHtml |
Formula in HTML
(Inherited from MolBase.) |
| FormulaSearchable |
Normalized searchable formula
(Inherited from MolBase.) |
| HashCode |
Compute the topological hash code of molecule. Each identical chemical structure has its own hash code.
(Inherited from Molecule.) |
| HashCodeRelax |
Compute the topological hash code of molecule, but ignore stereochemistry.
(Inherited from Molecule.) |
| InChI |
Returns the InChI (The IUPAC International Chemical Identifier).
InChI extension has to be installed to call this function. If not installed, it always return null.
(Inherited from Molecule.) |
| InChIKey |
InChIKey is hashed InChI, which is more efficient to be used as structure key.
(Inherited from Molecule.) |
| IsEmpty | (Overrides MoleculeIsEmpty.) |
| IUPACName | (Inherited from Molecule.) |
| IUPACNameHtml | (Inherited from Molecule.) |
| MolWeight |
Returns the molecular weight
(Inherited from Molecule.) |
| MolWeightKnown | (Inherited from Molecule.) |
| Objects |
All objects except Atom and Bond, includiing Arrow, Text and Plus
|
| OrderedAtoms |
Get ordered atom list.
(Inherited from Molecule.) |
| PSA |
Returns the molecule t-PSA (Topological Polar Surface Area), which is invented by Peter Ertl etc.
(Inherited from Molecule.) |
| Set |
The object contains of the sketch, which can be Atom, Bond, Arrow, Text and Plus
|
| SMILES |
SMILES string
(Inherited from MolBase.) |
| SSSR |
Returns Smallest Set of Smallest Rings (SSSR) from the molecule topological graph.
(Inherited from Molecule.) |
| StructureKeys |
A higher level of structure characterization (link)
(Inherited from MolBase.) |
| StructureKeysAsString |
The string version of StructureKeys
(Inherited from MolBase.) |
See Also