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Classifies chemical compounds

Source: R/ct_classify.R
ct_classify.Rd

Classifies chemical compounds as Organic, Inorganic, Isotope, or Markush based on molecular formula and SMILES strings.

Usage

ct_classify(df)

Arguments

df

A dataframe containing chemical compound information. Must include the following columns: molFormula, preferredName, dtxsid, smiles, isMarkush, isotope, multicomponent, inchiString.

Value

A dataframe with the original columns plus 'class', 'super_class', and 'composition'.

Details

This function takes a dataframe of chemical compounds and adds three new columns: 'class' for detailed classification, 'super_class' for broader categorization, and 'composition' to identify mixtures.

Examples

# Example usage with dummy data:
# df_example <- tibble::tribble(
#   ~molFormula, ~preferredName, ~dtxsid, ~smiles, ~isMarkush, ~isotope, ~multicomponent,
#   "CHNaO2", "Sodium formate", "DTXSID2027090", "[Na+].[O-]C=O", FALSE, 0L, 1L,
#   "C6H12O6", "Glucose", "DTXSID12345", "OC[C@H](O)...", FALSE, 0L, 0L,
#   "Fe2O3", "Iron(III) oxide", "DTXSID67890", "[O-2].[O-2]...", FALSE, 0L, 1L,
#   "[89Sr]", "Strontium-89", "DTXSID54321", "[89Sr]", FALSE, 1L, 0L,
#   "C2H4", "Polyethylene", "DTXSID98765", "*CC*", TRUE, 0L, 0L,
#   "Cl2Sn", "Stannous chloride", "DTXSID8021351", "[Cl-].[Cl-].[Sn++]", FALSE, 0L, 1L,
#   NA, "Some Markush", "DTXSID9028831", NA, TRUE, 0L, 0L
# )
# classified_df <- ct_classify(df_example)
# print(classified_df)