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| author | Ranke Johannes <johannes.ranke@agroscope.admin.ch> | 2024-06-20 14:57:23 +0200 |
|---|---|---|
| committer | Ranke Johannes <johannes.ranke@agroscope.admin.ch> | 2024-06-20 14:57:23 +0200 |
| commit | 81dd5ed73a48ba811304ab9211d501b973eb640c (patch) | |
| tree | 1903f61b5e0f91b7e10acb42e3631d24674ce6e2 /.Rhistory | |
| parent | 463787e347b00bf4076027ffbcb69166bcc6646d (diff) | |
Fix rdkit availability, prefer user/isomeric SMILES
In cases that the user specifies an isomeric SMILES, we want to use that
with rdkit. If the user does not specify a SMILES, we prefer the
isomeric one from PubChem over the canonical one, where stereochemistry
is not defined.
Diffstat (limited to '.Rhistory')
| -rw-r--r-- | .Rhistory | 16 |
1 files changed, 16 insertions, 0 deletions
@@ -2,3 +2,19 @@ library(chents) ?chent library(chents) ?chent +conf <- reticulate::py_discover_config("rdkit") +conf$available +str(conf) +rdkit_module <- try( +reticulate::import("rdkit"), +silent = TRUE) +install.packages("reticulate") +Sys.getenv("PYTHONPATH") +conf <- reticulate::py_discover_config("rdkit") +conf$available +str(conf) +py_config() +reticulate::py_config() +reticulate::py_discover_config +rdkit_available <- reticulate::py_module_available("rdkit") +quit() |