Molecule Properties

The Molecule type exposes the following members.

Properties

	Name	Description
	Atoms	The collection contains all atoms. (Overrides MolBaseAtoms.)
	Bonds	The collection contains all bonds. (Overrides MolBaseBonds.)
	CanonicalCode	Canonical Code of the structure (Inherited from MolBase.)
	Chiralities
	Composition	Returns element composition
	ExactMass	Returns the molecular exact mass
	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.
	HashCodeRelax	Compute the topological hash code of molecule, but ignore stereochemistry.
	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.
	InChIKey	InChIKey is hashed InChI, which is more efficient to be used as structure key.
	IsEmpty	Test if the Molecule is empty. (Overrides MolBaseIsEmpty.)
	IUPACName
	IUPACNameHtml
	MolWeight	Returns the molecular weight
	MolWeightKnown
	OrderedAtoms	Get ordered atom list.
	PSA	Returns the molecule t-PSA (Topological Polar Surface Area), which is invented by Peter Ertl etc.
	Set	The collection contains all atoms and bonds.
	SMILES	SMILES string (Inherited from MolBase.)
	SSSR	Returns Smallest Set of Smallest Rings (SSSR) from the molecule topological graph.
	StructureKeys	A higher level of structure characterization (link) (Inherited from MolBase.)
	StructureKeysAsString	The string version of StructureKeys (Inherited from MolBase.)

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Reference

Molecule Class

Scilligence.MolEngine Namespace