Calculate Chemical Descriptors for a list of molecules. Molecules can appear multiple times in the list.
Usage
getCDs(df = read_rp_xlsx(), verbose = 1, nw = 1)
Examples
cds <- getCDs(head(RP, 3), verbose = 1, nw = 1)
#> 2024-08-18 12:17:18.60 Obtaining chemical descriptors for a dataframe of dimension 3 x 3
#> 2024-08-18 12:17:18.60 Calculating chemical descriptors
#> 2024-08-18 12:17:18.60 Loading chemical descriptors for 'CCC(C(=O)O)O' from RAM cache
#> 2024-08-18 12:17:18.60 Loading chemical descriptors for 'COC1=C(C=CC(=C1)CCN)O' from RAM cache
#> 2024-08-18 12:17:18.60 Loading chemical descriptors for 'C1=NC2=C(N1)C(=NC=N2)N' from RAM cache
#> 2024-08-18 12:17:18.60 Collecting results
#> 2024-08-18 12:17:18.60 Finished calculating chemical descriptors in 0.005391121 secs