search

ncats / ncats-adme

The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.nih.gov/adme/home
32 stars 15 forks source link

Conda env cannot be created with the provided yml file #96

Closed ravinpoudel closed 6 months ago

ravinpoudel commented 1 year ago

I am on the mac (M1), and getting following error. Any suggestion on how to fix the issues? 


Collecting package metadata (repodata.json): | WARNING conda.models.version:get_matcher(535): Using .* with relational operator is superfluous and deprecated and will be removed in a future version of conda. Your spec was 1.8.0.*, but conda is ignoring the .* and treating it as 1.8.0
WARNING conda.models.version:get_matcher(535): Using .* with relational operator is superfluous and deprecated and will be removed in a future version of conda. Your spec was 1.9.0.*, but conda is ignoring the .* and treating it as 1.9.0
done
Solving environment: failed

ResolvePackageNotFound:
  - pytorch=1.6.0
  - rdkit=2020.03
  - torchvision=0.7.0
  - scikit-learn=0.22
  - numpy=1.18
  - efelix::fpsim2=0.2.6
  - matplotlib=3.3.0```
iwwwish commented 1 year ago

Hi @ravinpoudel,

Sorry for the delay in responding. One of the key issues with installing our environment on a M1 Mac is getting to install tensorflow. Apple has special instructions to install tensorflow on MacBooks with silicon or AMD GPUs. However, since our current models do not directly rely on tensorflow, I have removed tensorflow and a couple of other related packages from the environment file. Please try installing the environment with this environment file using the following command:

conda env create -f environment_mac_M1.yml

Let me know if it works so that I can update the README on the git repo. I have tested the file on my M1 Mac and it worked fine.

Best, Vishal