On Thu, 18 Oct 2018 16:42:37 +0200 Greg Landrum <[email protected]> wrote:
> - create a new conda environment that includes an rdkit-channel RDKit > install > - uninstall the RDKit from that > - install the RDKit from the conda-forge channel The concern here is you have a working setup with a bunch of conda-forge packages, so testing on a clean install does not tell you very much. OTOH I don't see a reason to not use containers (or an alternative for that matter). If it breaks, well, just drop your test container and stick with the working one until you get around to rebuilding the whole thing. If ever. -- Dmitri Maziuk <[email protected]> _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
