[Rdkit-discuss] Docker with (latest) rdkit+jupyter

[JP <jp...@ja...>]

Yo RDKitters,

I am running a CADD workshop for a group of MSc students and would like to
show them some some RDKit awesomeness.

I thought the best way to do this is to use an rdkit enabled docker image +
jupyter notebooks (they are comfortable with python).

In preparation, I tried building the docker image from the docker file at
https://github.com/rdkit/rdkit_containers/tree/master/docker/run_conda3 but
this fails on Ubuntu 16.04.3 LTS with the following error:

$ docker build -t run_rdkit_conda
https://raw.githubusercontent.com/rdkit/rdkit_containers/master/docker/run_conda3/Dockerfile
Downloading build context from remote url:
https://raw.githubusercontent.com/rdkit/rdkit_containers/master/docker/run_conda3/Dockerfile
   357B
Sending build context to Docker daemon  2.048kB
Step 1/7 : FROM continuumio/miniconda3
latest: Pulling from continuumio/miniconda3
85b1f47fba49: Pull complete
6b3cb0c49789: Pull complete
fecb432dacf0: Pull complete
f461f7e3890d: Pull complete
Digest:
sha256:604cda0c0be5d40cc26db31912d8b1b7276840a56544b846abef441b32d987fc
Status: Downloaded newer image for continuumio/miniconda3:latest
 ---> f700f7f570c7
Step 2/7 : MAINTAINER Greg Landrum <gre...@gm...>
 ---> Running in ad6a648c18ba
 ---> 18e6d6093d5b
Removing intermediate container ad6a648c18ba
Step 3/7 : ENV PATH /opt/conda/bin:$PATH
 ---> Running in e21cf8e5332f
 ---> ddef65292068
Removing intermediate container e21cf8e5332f
Step 4/7 : ENV LANG C
 ---> Running in efa12ef17f37
 ---> 137d7e20350d
Removing intermediate container efa12ef17f37
Step 5/7 : RUN conda config --add channels  https://conda.anaconda.org/rdkit
 ---> Running in 79566bf4b6e9
 ---> 032965875391
Removing intermediate container 79566bf4b6e9
Step 6/7 : RUN conda install -y nomkl rdkit pandas cairo cairocffi jupyter
 ---> Running in c5aa6417a63a
Fetching package metadata .............
Solving package specifications: .

UnsatisfiableError: The following specifications were found to be in
conflict:
  - cairocffi -> python 3.5* -> xz 5.0.5
  - python 3.6*
Use "conda info <package>" to see the dependencies for each package.

The command '/bin/sh -c conda install -y nomkl rdkit pandas cairo cairocffi
jupyter' returned a non-zero code: 1

Any ideas?
JP