smiles_similarity_search: Similarity search using smiles

In ceparman/mongochem:

Similarity search using smiles

Description

Similarity search using smiles

Usage

smiles_similarity_search(sim_db, counts_db, smiles, threshold = 0.7)

Arguments

sim_db	Similarity database
counts_db	fingerprint counts database
smiles	smiles to search
threshold	tanimoto similarity threshold

Value

data frame with sim_db id, chemical ID, smiles of hit, similarity score

Examples

## Not run: 

smiles <- "CC(=O)OC1=CC=CC=C1C(=O)O"

sim_db <- mongolite::mongo(db="chemdb",url = "mongodb://localhost:27017" ,collection = "molecules")

counts_db <- mongolite::mongo(db="chemdb",url = "mongodb://localhost:27017" ,collection = "mfp_counts")
smiles_similarity_search(sim_db,counts_db,smiles, threshold = 0.7)

## End(Not run)

ceparman/mongochem documentation built on Aug. 8, 2022, 2:10 a.m.