Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-Arne Clevert.
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Update environment.yml to install all dependencies in a single step #14
This PR provides an updated environment.yml to permit the installation of all dependencies in a single step.
In particular, the need to separately install tensorflow via pip is eliminated (by leveraging the solution proposed by @t-kimber in issue #13) and the need to install cddd via multiple steps is eliminated (by pip-installing directly from the git repo on Github).
This PR also provides a minimalistic update to the README to reflect these changes in the installation instructions.
These changes were tested on MacOS 10.15.7 and Ubuntu 18.04.5 LTS (Linux).
Hope this helps make it easier for others to quickly install cddd.
This PR provides an updated
environment.ymlto permit the installation of all dependencies in a single step.In particular, the need to separately install tensorflow via pip is eliminated (by leveraging the solution proposed by @t-kimber in issue #13) and the need to install cddd via multiple steps is eliminated (by pip-installing directly from the git repo on Github).
This PR also provides a minimalistic update to the README to reflect these changes in the installation instructions.
These changes were tested on MacOS 10.15.7 and Ubuntu 18.04.5 LTS (Linux).
Hope this helps make it easier for others to quickly install cddd.