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MolecularAI / aizynthfinder

A tool for retrosynthetic planning
https://molecularai.github.io/aizynthfinder/
MIT License
562 stars 128 forks source link

Can't Install aizynthfinder #121

Closed emmakodes closed 1 year ago

emmakodes commented 1 year ago

Hello, I cloned the repo(v3.7.0), changed the directory to the root of the repository, created and activated aizynth-dev environment, then I executed the following command to install all dependencies poetry install -E all. All dependencies installed. I then downloaded the trained model and stock collection by executing this command: download_public_data . When I try to perform tree search on a single molecule by executing this command aizynthcli --config config.yml --smiles "COc1cccc(OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1" It ends with a Killed statement.

I executed pytest -v and here is the log: aizynthfinder_v3.7.0_test_log.txt

I also installed previous release(v3.6.0). When I try to perform tree search I get this log: onrunaizynthfinder3.6.txt I executed pytest -v and here is the log: aizynthfinder_test_3.6.0.txt

Here is my os info:

Window Subsystem for linux
Distributor ID: Ubuntu
Description:    Ubuntu 22.04.1 LTS
Release:        22.04
Codename:       jammy
SGenheden commented 1 year ago

The "Killed" message point to a memory issue. Could you open the config.yml file and remove the line that specifies the stock, and then try to run the aizynthcli again?

SGenheden commented 1 year ago

Closing this due to inactivity

emmakodes commented 1 year ago

Thanks, @SGenheden indeed it was a memory issue, I had to switch to using Google Colab instead of my local PC