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/index.html | 28 +++++++++------------------- 1 file changed, 9 insertions(+), 19 deletions(-) (limited to 'docs/index.html') diff --git a/docs/index.html b/docs/index.html index 70a25fd..68d3eef 100644 --- a/docs/index.html +++ b/docs/index.html @@ -5,22 +5,14 @@ - + Chemical Entities as R Objects • chents - - + + - - + +