Constructors
Methods
getCanMolecule
- getCanMolecule(includeExplicitHydrogen: boolean): Molecule
Parameters
- includeExplicitHydrogen: boolean
getEncodedCoordinates
- getEncodedCoordinates(keepPositionAndScale: boolean): string
Parameters
- keepPositionAndScale: boolean
Returns string
getEncodedMapping
- getEncodedMapping(): string
Returns string
getFinalRank
- getFinalRank(): number[]
Returns number[]
getGraphAtoms
- getGraphAtoms(): number[]
Returns number[]
getGraphIndexes
- getGraphIndexes(): number[]
Returns number[]
getIDCode
- getIDCode(): string
Returns string
getSymmetryRank
- getSymmetryRank(atom: number): number
Returns number
getSymmetryRanks
- getSymmetryRanks(): number[]
Returns number[]
hasCIPParityDistinctionProblem
- hasCIPParityDistinctionProblem(): boolean
Returns boolean
invalidateCoordinates
- invalidateCoordinates(): void
Returns void
normalizeEnantiomer
- normalizeEnantiomer(): boolean
Returns boolean
setParities
- setParities(): void
Returns void