Calculate chemical descriptors from SMILES.
Examples
chemicalDescriptors(amino_acids$SMILES)
#> # A tibble: 20 × 15
#> SMILES MF Accur…¹ HBA1 HBA2 HBD logP TPSA Negat…² Posit…³ NHH
#> <chr> <chr> <dbl> <dbl> <dbl> <dbl> <dbl> <dbl> <int> <int> <int>
#> 1 C[C@@H](… C3H7… 89.0 3 3 2 0.118 63.3 0 0 1
#> 2 C(C[C@@H… C6H1… 174. 6 6 5 0.553 125. 0 0 2
#> 3 C([C@@H]… C4H8… 132. 5 5 4 0.124 107. 0 0 1
#> 4 C([C@@H]… C4H7… 133. 5 5 3 -0.427 101. 0 0 1
#> 5 C([C@@H]… C3H7… 121. 4 4 3 0.0284 102. 0 0 1
#> 6 C(CC(=O)… C5H9… 147. 5 5 3 -0.0366 101. 0 0 1
#> 7 C(CC(=N)… C5H1… 146. 5 5 4 0.514 107. 0 0 1
#> 8 C(C(=O)O… C2H5… 75.0 3 3 2 -0.27 63.3 0 0 1
#> 9 C(c1cnc[… C6H9… 155. 4 4 3 0.0644 92 0 0 1
#> 10 CC[C@H](… C6H1… 131. 3 3 2 1.14 63.3 0 0 1
#> 11 CC(C)C[C… C6H1… 131. 3 3 2 1.14 63.3 0 0 1
#> 12 C(CCN)C[… C6H1… 146. 4 4 3 0.928 89.3 0 0 2
#> 13 CSCC[C@@… C5H1… 149. 4 4 2 0.852 88.6 0 0 1
#> 14 c1ccc(cc… C9H1… 165. 3 3 2 1.34 63.3 0 0 1
#> 15 C1C[C@@H… C5H9… 115. 3 3 2 0.152 49.3 0 0 0
#> 16 C([C@@H]… C3H7… 105. 4 4 3 -0.909 83.6 0 0 1
#> 17 C[C@H]([… C4H9… 119. 4 4 3 -0.521 83.6 0 0 1
#> 18 c1ccc2c(… C11H… 204. 3 3 3 1.82 79.1 0 0 1
#> 19 c1cc(ccc… C9H1… 181. 4 4 3 1.05 83.6 0 0 1
#> 20 CC(C)[C@… C5H1… 117. 3 3 2 0.755 63.3 0 0 1
#> # … with 4 more variables: OH <int>, COOH <int>, COO <int>, Total_Charge <int>,
#> # and abbreviated variable names ¹Accurate_Mass, ²Negative_Charge,
#> # ³Positive_Charge