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. --- docs/reference/chent.html | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) (limited to 'docs/reference/chent.html') diff --git a/docs/reference/chent.html b/docs/reference/chent.html index 2cedc00..b6d8580 100644 --- a/docs/reference/chent.html +++ b/docs/reference/chent.html @@ -1,7 +1,7 @@ An R6 class for chemical entities with associated data — chent • chentsAn R6 class for chemical entities with associated data — chent • chents