diff --git a/docker/Dockerfile b/docker/Dockerfile index a04d6a4..71bf68a 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -16,6 +16,7 @@ RUN mamba install -y -c conda-forge \ conda-forge::MDAnalysis=2.10.0 \ conda-forge::prolif=2.2.1 \ conda-forge::py3dmol=2.5.4 \ + conda-forge::rdkit=2024.09.6 \ conda-forge::openbabel=3.2.1 COPY docker/fix-nglview.sh /tmp/fix-nglview.sh