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TorchDrug for Ubuntu 18.04 without Anaconda

See original GitHub issue

What is the simplest way to install it with pip on Ubuntu 18.04 please?

I have successfully installed all requirements, however, it can’t find the RDKit:

ModuleNotFoundError: No module named 'rdkit'

To install it, I used: sudo apt-get install python-rdkit librdkit1 rdkit-data as per RDKit

Any ideas, how to run this awesome library without Anaconda please?

Issue Analytics

  • State:open
  • Created 2 years ago
  • Comments:10 (7 by maintainers)

github_iconTop GitHub Comments

rmurphy2718commented, Aug 13, 2021

I also encountered installation issues and wrote a blog post on the steps that eventually let me install.

I used conda, but mostly pip calls from within my conda env. So, I think you should be able to adapt my solution.

I am sure the devs will streamline the installation process. But, for now, we can use these steps to dig into the repo, learn about it, and continue to iron out kinks!

KiddoZhucommented, Aug 13, 2021

FYI. I use PyTorch 1.8.1 (py3.7_cuda10.2_cudnn7.6.5_0) from conda, and there is no complaint about container_abcs.

TorchDrug just slightly depends on container_abcs. We will refactor this part to make sure it is compatible with newer PyTorch versions.

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