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/Rplot001.png | Bin 20412 -> 20376 bytes docs/reference/chent-1.png | Bin 46529 -> 45780 bytes docs/reference/chent.html | 10 +++++----- docs/reference/draw_svg.chent.html | 10 +++++----- docs/reference/index.html | 10 +++++----- docs/reference/pai-1.png | Bin 34451 -> 34082 bytes docs/reference/pai.html | 14 +++++++------- docs/reference/plot.chent-1.png | Bin 46084 -> 45467 bytes docs/reference/plot.chent.html | 10 +++++----- docs/reference/ppp.html | 10 +++++----- docs/reference/print.chent.html | 10 +++++----- docs/reference/print.pai.html | 10 +++++----- 12 files changed, 42 insertions(+), 42 deletions(-) (limited to 'docs/reference') diff --git a/docs/reference/Rplot001.png b/docs/reference/Rplot001.png index 0e4970e..ec5af46 100644 Binary files a/docs/reference/Rplot001.png and b/docs/reference/Rplot001.png differ diff --git a/docs/reference/chent-1.png b/docs/reference/chent-1.png index e763f8e..9049a55 100644 Binary files a/docs/reference/chent-1.png and b/docs/reference/chent-1.png differ 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 • chentsDraw SVG graph from a chent object using RDKit — draw_svg.chent • chentsDraw SVG graph from a chent object using RDKit — draw_svg.chent • chents Skip to contents -