Class SSSearcherWithIndex

Fast substructure search with index filtering.

Index

Constructors

Methods

createIndex getOCL 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 types.d.ts:3112

Methods

createIndex

createIndex(molecule): number[]
Parameters
- molecule: Molecule
Returns number[]
- Defined in types.d.ts:3161

getOCL

getOCL(): any
Returns the OCL object.

Returns any
- Defined in types.d.ts:3117

isFragmentInMolecule

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

Returns boolean
- Defined in types.d.ts:3159

setFragment

setFragment(fragment, index?): void
Set the fragment to search.
Parameters
- fragment: Molecule
  Molecule instance to set as fragment. It has to be flagged with setFragment(true) first.
- Optional index: number[]
  If the index for this fragment was computed previously, it can be provided here to save time.
Returns void
- Defined in types.d.ts:3146

setMolecule

setMolecule(molecule, index?): void
Set the target molecule in which the search will be done.
Parameters
- molecule: Molecule
  Molecule instance to set as target molecule.
- Optional index: number[]
  If the index for this fragment was computed previously, it can be provided here to save time.
Returns void
- Defined in types.d.ts:3154

`Static` bitCount

bitCount(x): number
Parameters
- x: number
Returns number
- Defined in types.d.ts:3137

`Static` getHexStringFromIndex

getHexStringFromIndex(index): string
Parameters
- index: number[]
Returns string
- Defined in types.d.ts:3135

`Static` getIndexFromHexString

getIndexFromHexString(hex): number[]
Parameters
- hex: string
Returns number[]
- Defined in types.d.ts:3133

`Static` getKeyIDCode

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

Returns string[]
- Defined in types.d.ts:3122

`Static` getSimilarityAngleCosine

getSimilarityAngleCosine(index1, index2): number
Parameters
- index1: number[]
- index2: number[]
Returns number
- Defined in types.d.ts:3131

`Static` getSimilarityTanimoto

getSimilarityTanimoto(index1, index2): number
Returns the Tanimoto similarity between the two indexes.
Parameters
- index1: number[]
- index2: number[]
Returns number
- Defined in types.d.ts:3129