Class Canonizer

Index

Constructors

Methods

getCanMolecule getEncodedCoordinates getEncodedMapping getFinalRank getGraphAtoms getGraphIndexes getIDCode getSymmetryRank getSymmetryRanks hasCIPParityDistinctionProblem invalidateCoordinates normalizeEnantiomer setParities

Constructors

constructor

new Canonizer(mol: Molecule, options?: CanonizerOptions): Canonizer
Parameters
- mol: Molecule
- Optionaloptions: CanonizerOptions
Returns Canonizer
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:2894

Methods

getCanMolecule

getCanMolecule(includeExplicitHydrogen: boolean): Molecule
Parameters
- includeExplicitHydrogen: boolean
Returns Molecule
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:2898

getEncodedCoordinates

getEncodedCoordinates(keepPositionAndScale: boolean): string
Parameters
- keepPositionAndScale: boolean
Returns string
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:2910

getEncodedMapping

getEncodedMapping(): string
Returns string
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:2912

getFinalRank

getFinalRank(): number[]
Returns number[]
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:2902

getGraphAtoms

getGraphAtoms(): number[]
Returns number[]
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:2918

getGraphIndexes

getGraphIndexes(): number[]
Returns number[]
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:2920

getIDCode

getIDCode(): string
Returns string
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:2900

getSymmetryRank

getSymmetryRank(atom: number): number
Parameters
- atom: number
Returns number
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:2904

getSymmetryRanks

getSymmetryRanks(): number[]
Returns number[]
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:2906

hasCIPParityDistinctionProblem

hasCIPParityDistinctionProblem(): boolean
Returns boolean
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:2896

invalidateCoordinates

invalidateCoordinates(): void
Returns void
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:2908

normalizeEnantiomer

normalizeEnantiomer(): boolean
Returns boolean
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:2914

setParities

setParities(): void
Returns void
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:2916