findSimilar()
findSimilar(
column,molecule,settings):Promise<DataFrame|null>
Computes similarity scores for molecules in the input vector based on a preferred similarity score. See example: https://public.datagrok.ai/js/samples/domains/chem/similarity-scoring-sorted
Parameters
| Parameter | Type | Default value | Description |
|---|---|---|---|
column | Column<any> | undefined | Column with molecules to search in |
molecule | string | '' | Reference molecule in one of formats supported by RDKit: smiles, cxsmiles, molblock, v3Kmolblock, and inchi |
settings | object | undefined | Properties for the similarity function |
settings.cutoff | number | 0.0 | Would drop molecules which score is lower than cutoff |
settings.limit | number | Number.MAX_VALUE | Would return top limit molecules based on the score |
Returns
Promise <DataFrame | null>
- DataFrame with 3 columns:
- molecule: original molecules string representation from the input column
- score: similarity scores within the range from 0.0 to 1.0; DataFrame is sorted descending by this column
- index: indices of the molecules in the original input column