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authorRanke Johannes <johannes.ranke@agroscope.admin.ch>2024-06-20 14:57:23 +0200
committerRanke Johannes <johannes.ranke@agroscope.admin.ch>2024-06-20 14:57:23 +0200
commit81dd5ed73a48ba811304ab9211d501b973eb640c (patch)
tree1903f61b5e0f91b7e10acb42e3631d24674ce6e2 /R/zzz.R
parent463787e347b00bf4076027ffbcb69166bcc6646d (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 'R/zzz.R')
-rw-r--r--R/zzz.R2
1 files changed, 1 insertions, 1 deletions
diff --git a/R/zzz.R b/R/zzz.R
index f18e559..fc39fbf 100644
--- a/R/zzz.R
+++ b/R/zzz.R
@@ -1,6 +1,6 @@
.onLoad = function(libname, pkgname) {
conf <- reticulate::py_discover_config("rdkit")
- rdkit_available <- conf$available
+ rdkit_available <- reticulate::py_module_available("rdkit")
rdkit_module <- try(
reticulate::import("rdkit"),
silent = TRUE)

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