From 81dd5ed73a48ba811304ab9211d501b973eb640c Mon Sep 17 00:00:00 2001 From: Ranke Johannes 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. --- DESCRIPTION | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) (limited to 'DESCRIPTION') diff --git a/DESCRIPTION b/DESCRIPTION index 116d485..1895fb9 100644 --- a/DESCRIPTION +++ b/DESCRIPTION @@ -28,4 +28,4 @@ LazyData: yes Encoding: UTF-8 URL: https://pkgdown.jrwb.de/chents, https://github.com/jranke/chents Roxygen: list(markdown = TRUE, r6 = TRUE) -RoxygenNote: 7.3.1 +RoxygenNote: 7.3.1.9000 -- cgit v1.2.1