From deb4c0250a1afa788a4f7450a4907707e680aa65 Mon Sep 17 00:00:00 2001 From: Ranke Johannes Date: Sun, 12 Nov 2023 04:43:04 +0100 Subject: Start RStudio project, some maintenance --- .Rhistory | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) create mode 100644 .Rhistory (limited to '.Rhistory') 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") -- cgit v1.2.1