From c8a2f4c92755722c56922d9d95cac0c08664e236 Mon Sep 17 00:00:00 2001
From: James Gebbie-Rayet <james.gebbie@gmail.com>
Date: Mon, 23 Mar 2026 17:11:08 +0000
Subject: [PATCH] Update Dockerfile to change openbabel installation

Replaced openbabel installation method and adjusted dependencies.
---
 docker/Dockerfile | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/docker/Dockerfile b/docker/Dockerfile
index 1f0aba1..92224ee 100644
--- a/docker/Dockerfile
+++ b/docker/Dockerfile
@@ -11,7 +11,8 @@ WORKDIR $HOME
 
 # Install workshop deps
 RUN mamba install oddt::oddt -y
-RUN mamba install termcolor numpy=2.3.5 matplotlib seaborn pandas openbabel vina
+RUN pip install openbabel-wheel
+RUN mamba install termcolor numpy=2.3.5 matplotlib seaborn pandas vina
 
 # Get workshop files and move them to jovyan directory.
 COPY --chown=1000:100 . .