Class SSSearcherWithIndex

Fast substructure search with index filtering.

Index

Constructors

Methods

createIndex isFragmentInMolecule setFragment setMolecule bitCount getHexStringFromIndex getIndexFromHexString getKeyIDCode getSimilarityAngleCosine getSimilarityTanimoto

Constructors

constructor

new SSSearcherWithIndex(): SSSearcherWithIndex
Create a new substructure searcher with index.

Returns SSSearcherWithIndex
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:3298

Methods

createIndex

createIndex(molecule: Molecule): number[]
Parameters
- molecule: Molecule
Returns number[]
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:3342

isFragmentInMolecule

isFragmentInMolecule(): boolean
Returns whether the current fragment is in the target molecule.

Returns boolean
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:3340

setFragment

setFragment(fragment: Molecule, index?: number[]): void
Set the fragment to search.
Parameters
- fragment: Molecule
  Molecule instance to set as fragment. It has to be flagged with setFragment(true) first.
- Optionalindex: number[]
  If the index for this fragment was computed previously, it can be provided here to save time.
Returns void
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:3327

setMolecule

setMolecule(molecule: Molecule, index?: number[]): void
Set the target molecule in which the search will be done.
Parameters
- molecule: Molecule
  Molecule instance to set as target molecule.
- Optionalindex: number[]
  If the index for this fragment was computed previously, it can be provided here to save time.
Returns void
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:3335

`Static`bitCount

bitCount(x: number): number
Parameters
- x: number
Returns number
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:3318

`Static`getHexStringFromIndex

getHexStringFromIndex(index: number[]): string
Parameters
- index: number[]
Returns string
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:3316

`Static`getIndexFromHexString

getIndexFromHexString(hex: string): number[]
Parameters
- hex: string
Returns number[]
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:3314

`Static`getKeyIDCode

getKeyIDCode(): string[]
Returns an array of the 512 idcodes that are used for computing indexes.

Returns string[]
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:3303

`Static`getSimilarityAngleCosine

getSimilarityAngleCosine(index1: number[], index2: number[]): number
Parameters
- index1: number[]
- index2: number[]
Returns number
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:3312

`Static`getSimilarityTanimoto

getSimilarityTanimoto(index1: number[], index2: number[]): number
Returns the Tanimoto similarity between the two indexes.
Parameters
- index1: number[]
- index2: number[]
Returns number
- Defined in openchemlib-js/openchemlib-js/lib/index.d.ts:3310