Conda package? about cmiles

[ChayaSt]

The problem with making a conda package are:

1. Pinning versions
2. For conda-forge rdkit needs to get installed from the rdkit channel.

For now the solution is to distribute cmiles as a docker image.

[dgasmith]

We could consider making an environment that has exact pinned versions of dependancies. This will not be accepted on Conda-forge, but still quite useful. We could also put a very simple web front-end on cmiles so that people can ping a server and get an anticipated result.

[jchodera]

We could consider making an environment that has exact pinned versions of dependancies. This will not be accepted on Conda-forge, but still quite useful. We could also put a very simple web front-end on cmiles so that people can ping a server and get an anticipated result.

An environment.yml file is probably the right way to do that, and you can use this in the Dockerfile.

[ChayaSt]

I see rdkit is on conda-forge now.
https://anaconda.org/conda-forge/rdkit.

[dgasmith]

Oh, that's really great! It would be good to get this on Conda-forge then. I believe the output contains the RDKit version which is good. We might want some kind of marker that indicated if the current RDKit version is "correct" or not as well.

[mattwthompson]

I see #29 is a duplicate, although we did not pin the RDKit version on the conda-forge package