diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml
index 3761a1f3..26e26048 100644
--- a/.github/workflows/docker.yml
+++ b/.github/workflows/docker.yml
@@ -7,8 +7,8 @@ name: Docker
 #   Dockerfile is still valid.
 # To be able to push to the GitHub Container Registry, this expects the following
 # secrets to be set in the project:
-# - GITHUB_USERNAME : username that write push packages to the moleculemaker GitHub org
-# - GITHUB_PASSWORD : PAT associated with the username
+# - GH_USERNAME : username that write push packages to the moleculemaker GitHub org
+# - GH_PASSWORD : PAT associated with the username
 on:
   push:
     branches:
@@ -59,8 +59,8 @@ jobs:
         uses: docker/login-action@v2
         with:
           registry: ghcr.io
-          username: ${{ secrets.GITHUB_USERNAME }}
-          password: ${{ secrets.GITHUB_PASSWORD }}
+          username: ${{ secrets.GH_USERNAME }}
+          password: ${{ secrets.GH_PASSWORD }}
 
 
       - name: Build and push
diff --git a/Dockerfile b/Dockerfile
index 11a5f1a0..977adbae 100644
--- a/Dockerfile
+++ b/Dockerfile
@@ -1,5 +1,5 @@
 # Start with miniconda3 based on debian:bullseye
-FROM continuumio/miniconda3
+FROM condaforge/mambaforge
 WORKDIR /
 
 # Install essential build tools
@@ -8,16 +8,22 @@ RUN apt-get -qq update && \
     rm -rf /var/cache/apt/archives /var/lib/apt/lists/*
 
 # Configure conda base environment
-RUN conda config --add channels conda-forge
-RUN conda install conda-build conda-verify -n base
+RUN mamba init bash
+RUN mamba install boa -n base && mamba clean -afy
 
 # Copy source code into the container image
 COPY . /molli/
 
 # Use conda to build provided conda-recipe
-RUN conda build molli/
+RUN mamba mambabuild --python=3.11 molli/ && mamba clean -afy
 
-# Install the molli executable
-RUN conda install molli -c local
+# Create + activate a new environment for Python 11
+RUN mamba create -y -n molli python=3.11 && mamba clean -afy
+RUN echo "mamba activate molli" >> ~/.bashrc
+SHELL ["/bin/bash", "--login", "-c"]
+
+# Install the molli package in the new environment
+RUN mamba install molli -c local -n molli -y
+RUN mamba install --file /molli/optional-deps.txt -y -n molli && mamba clean -afy
 
 ENTRYPOINT ["molli"]
diff --git a/optional-deps.txt b/optional-deps.txt
new file mode 100644
index 00000000..0c40eda8
--- /dev/null
+++ b/optional-deps.txt
@@ -0,0 +1,6 @@
+notebook
+py3dmol
+openbabel
+rdkit
+scikit-learn
+pandas