Run rdkit on cloud #RDKit

This is the first post of my new PC with linux env.

Recently I decided to move from MacBookPro(MBP) to Dell XPS15. Because recent MBP doesn’t have nvidia GPU…. It is not so attractive for me. So I got XPS15 which has win10 as default OS. I removed Win10 ASAP and installed ubuntu 18.04.

Now the OS works well without any problems ;-)

I posted about run rdkit on cloud such as google colab before. Google colab is very useful because it can use GPU without charge even if it is limited usage time. And today I tried to use another service named binder.

Binder can integrate github repo and easy to make your own environment on cloud.

I can make same environment on could with binder just write environment.yml like below. Following example is very simple just only use rdkit ;-)


name: py4chemoinfo
channels:
        - conda-forge
dependencies:
        - rdkit

After making environment and jupyter notebook on github repositry it is ready to start.

Go binder web site and paste your github repo and push launch!

It will take several minutes for building env with rdkit and after that you can access cloud python env with rdkit!

Github url and generated binder URLs are below.

https://github.com/iwatobipen/chemobinder

https://hub.gke.mybinder.org/user/iwatobipen-chemobinder-pq6paghq/notebooks/hello_chemoinfo.ipynb

Reproducibility is important not only wet experiments but also dry experiments such as programming codes.

So binder is useful tool for share the code.

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