From 81dd5ed73a48ba811304ab9211d501b973eb640c Mon Sep 17 00:00:00 2001
From: Ranke Johannes <johannes.ranke@agroscope.admin.ch>
Date: Thu, 20 Jun 2024 14:57:23 +0200
Subject: 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.
---
 .Rhistory | 16 ++++++++++++++++
 1 file changed, 16 insertions(+)

(limited to '.Rhistory')

diff --git a/.Rhistory b/.Rhistory
index 1a9e67f..ca272cf 100644
--- a/.Rhistory
+++ b/.Rhistory
@@ -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()
-- 
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