diff --git a/docker/Dockerfile b/docker/Dockerfile index 9906c83..8187907 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -9,7 +9,8 @@ USER $NB_USER WORKDIR $HOME # Install workshop deps -RUN mamba install -c acellera -c conda-forge ambertools htmd=2.5.7 matplotlib mdtraj nglview numpy=2.3.5 -y +RUN pip install openbabel-wheel +RUN mamba install -c acellera -c conda-forge ambertools htmd=2.5.8 matplotlib mdtraj nglview numpy=2.3.5 -y # Get workshop files and move them to jovyan directory. COPY --chown=1000:100 . .