getSimilarities()

getSimilarities(column, molecule, settings): Promise <Column | 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-scores

Parameters

Parameter	Type	Default value	Description
column	Column<any, 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	{}	Properties for the similarity function (type, parameters, etc.)

Returns

Promise <Column | null>

• Column of corresponding similarity scores

Async

Source

src/chem.ts:691