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Diffstat (limited to '.Rhistory')
| -rw-r--r-- | .Rhistory | 21 |
1 files changed, 21 insertions, 0 deletions
diff --git a/.Rhistory b/.Rhistory new file mode 100644 index 0000000..cf5f28b --- /dev/null +++ b/.Rhistory @@ -0,0 +1,21 @@ +install.packages("chents") +library(chents) +atrazine <- pai.new("atrazine") +atra <- pai$new("atrazine") +atra +atra$mw +library(units) +as_unit("3 g/mol") +as_units(3, g/mol) +as_units(3, "g/mol") +cym <- pai$new("cymoxanil") +cym +py_install("rdkit") +reticulate::py_install("rdkit") +cym <- pai$new("cymoxanil") +library(reticulate) +py_install("rdkit") +rdkit <- py_import(rdkit) +rdkit <- import("rdkit") +rdkit +chent$new("isopropanol") |