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 <greg.land...@gmail.com>
---> 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
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