Compute chemical descriptors from SMILES — compute_chem

This function parses SMILES strings and computes chemical descriptors using rcdk. It stores cleaned, non-redundant descriptors in tools$chem_descriptors.

Usage

compute_chem_descriptors(data, r_squared = 0.6, descriptors = NULL)

Arguments

data: A tidyseurat object with a smiles column and Treatment_1 column.
r_squared: R squared value, default of 0.6
descriptors: Specify any descriptors of interest from rcdk

Value

The same tidyseurat object with a new entry in tools$chem_descriptors.

Examples

if (FALSE) { # \dontrun{
mock_data <- tibble::tibble(
  Treatment_1 = c("Aspirin", "Caffeine", "NonExistentCompound_123")
)
result <- compute_smiles(mock_data)
data <- compute_chem_descriptors(result, descriptors =
"org.openscience.cdk.qsar.descriptors.molecular.FractionalCSP3Descriptor")
} # }