Process SMILES

Description

This function processes SMILES

Usage

process_smiles(df, smiles_colname = "structure_smiles_initial", cache = NULL)

Arguments

df	Dataframe to use
smiles_colname	Column name of the SMILES variable
cache	Cache where already processed SMILES are located

Examples

library("tima")

smiles <- "C=C[C@H]1[C@H](OC=C2C1=CCOC2=O)O[C@H]3[C@H]([C@H]([C@H]([C@H](O3)CO)O)O)O"
data.frame(
  "structure_smiles_initial" = smiles
) |>
  process_smiles()

Processing complete. Total molecules processed: 1

# A tidytable: 1 × 8
  structure_smiles_initial                   structure_smiles structure_inchikey
  <chr>                                      <chr>            <chr>             
1 C=C[C@H]1[C@H](OC=C2C1=CCOC2=O)O[C@H]3[C@… C=C[C@@H]1C2=CC… DUAGQYUORDTXOR-NO…
# ℹ 5 more variables: structure_molecular_formula <chr>,
#   structure_exact_mass <dbl>, structure_smiles_no_stereo <chr>,
#   structure_xlogp <dbl>, structure_inchikey_connectivity_layer <chr>