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Annotate tidyseurat object with SMILES

Source: R/compute_smiles.R
compute_smiles.Rd

This function retrieves isomeric SMILES from PubChem based on compound names in the Treatment_1 column of a tidyseurat object.

Usage

compute_smiles(data, compound_column)

Arguments

data

A tidyseurat object

compound_column

Column with the generic name of a compound

Value

A tidyseurat object with a smiles column added to the metadata.

Examples

mock_data <- tibble::tibble(
Treatment_1 = c("Aspirin", "Caffeine", "NonExistentCompound_123")
)
result <- compute_smiles(mock_data, compound_column = "Treatment_1")