search

ersilia-os / eos2v11

ADMETlab 2 for systematic evaluation of ADMET properties
GNU General Public License v3.0
7 stars 1 forks source link

pip install rdkit #6

Closed febielin closed 1 year ago

febielin commented 1 year ago

Following Zakia's advice, I have changed the rdkit install from using conda to using pip. I am interested in seeing if this expedites the docker build.

febielin commented 1 year ago

Hi, if you can kindly merge this PR, I would be interested in seeing if this works! So far, I've tested it on codespaces and it works (where it was previously throwing errors).

febielin commented 1 year ago

@GemmaTuron Wonderful. Seems like installing rdkit with pip rather than conda made a huge difference. Upload to Dockerhub took place in 4 mins instead of 6 hours.