Installing Conda on Deepnote

Question

I am a fairly inexperienced programmer and am struggling with installing Conda into Deepnote. Pip install doesn't work for certain packages. For example, I'm trying to install rdkit, a cheminformatics package, which has rather complex installation instructions or a simple 1 line of code managed through the Anaconda/mini-conda distribution. I really like the Deepnote notebooks and I would really appreciate any help here, please.

So far, I have found this useful code for Conda installation on Google Colab: https://github.com/dataprofessor/code/blob/master/python/google_colab_install_conda.ipynb

! wget https://repo.anaconda.com/miniconda/Miniconda3-py37_4.8.2-Linux-x86_64.sh
! chmod +x Miniconda3-py37_4.8.2-Linux-x86_64.sh
! bash ./Miniconda3-py37_4.8.2-Linux-x86_64.sh -b -f -p /usr/local
import sys
sys.path.append('/usr/local/lib/python3.7/site-packages/')

Whilst this successfully works on Google Colab, I'm not sure why it fails as shown below on Deepnote:

--2020-12-04 22:58:34--  https://repo.anaconda.com/miniconda/Miniconda3-py37_4.8.2-Linux-x86_64.sh
Resolving repo.anaconda.com (repo.anaconda.com)... 104.16.130.3, 104.16.131.3, 2606:4700::6810:8203, ...
Connecting to repo.anaconda.com (repo.anaconda.com)|104.16.130.3|:443... connected.
HTTP request sent, awaiting response... 200 OK
Length: 85055499 (81M) [application/x-sh]
Saving to: ‘Miniconda3-py37_4.8.2-Linux-x86_64.sh’

Miniconda3-py37_4.8 100%[===================>]  81.12M   133MB/s    in 0.6s    

2020-12-04 22:58:35 (133 MB/s) - ‘Miniconda3-py37_4.8.2-Linux-x86_64.sh’ saved [85055499/85055499]

PREFIX=/usr/local
./Miniconda3-py37_4.8.2-Linux-x86_64.sh: line 392: /usr/local/conda.exe: Permission denied
chmod: cannot access '/usr/local/conda.exe': No such file or directory
Unpacking payload ...
./Miniconda3-py37_4.8.2-Linux-x86_64.sh: line 404: /usr/local/conda.exe: No such file or directory
./Miniconda3-py37_4.8.2-Linux-x86_64.sh: line 406: /usr/local/conda.exe: No such file or directory

I also want to do conda install -c bioconda gromacs, which I cannot find a work around for, so I am hoping someone can help me resolve this query.

Many thanks in advance!

P.S. I am on a Mac OS

Answer 1

You can check this notebook from Daniel Zvara

Using Conda in Deepnote in 3 simple steps

In sum

# 1. Install Conda and make Conda packages available in current environment

!wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh
!chmod +x Miniconda3-latest-Linux-x86_64.sh
!sudo bash ./Miniconda3-latest-Linux-x86_64.sh -b -f -p /usr/local

import sys
sys.path.append('/usr/local/lib/python3.7/site-packages/')

# 2. Package installation
# !sudo conda install -y [EXTRA_OPTIONS] package_name

# So for example Keras from conda-forge channel
!sudo conda install -y -c conda-forge keras

# 3. Package usage

import keras

Answer 2

Also found an alternative solution on the Deepnote community: https://community.deepnote.com/c/custom-environments/custom-environment-for-installing-conda-packages

Can set up a custom environment with the following Dockerfile (just fill in the placeholder for the packages you require).

FROM gcr.io/deepnote-200602/templates/deepnote
RUN wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh -O ~/miniconda.sh
RUN bash ~/miniconda.sh -b -p $HOME/miniconda
ENV PATH $HOME/miniconda/bin:$PATH
RUN conda install python=3.7 ipykernel -y
RUN conda install <insert packages here> -y
RUN python -m ipykernel install --user --name=conda
ENV DEFAULT_KERNEL_NAME "conda"

And the custom environment in Deepnote is set up through the Environment tab in the sidebar, giving you an option for the Dockerfile. Copy & paste the above, then click build and restart machine - the environment will be set up allowing you to use conda.

Answer 3

You can now choose Anaconda in the built-in environments in Deepnote.