Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

del_qsar appears not to be compatible with newer chemprop versions #5

Open
AnsgarSchuffenhauer opened this issue Feb 21, 2023 · 0 comments

Comments

@AnsgarSchuffenhauer
Copy link

When trying to run del_qsar with the current chemprop version (1.5.2) running
python single_model_run.py --csv DD1S_CAIX_QSAR.csv --featurizer graph --model_type MoleculeModel --out test_single_run_DD1S_CAIX_QSAR --device "cuda:0"

This eventually has thrown an exception (see attachment del_qsar.o7708402.log), and it appears to me that the chemprop API has changed.

I then tried to install the old chemprop version you used (0.0.2) from the gzipped source of the old chemprop release https://github.com/chemprop/chemprop/releases/tag/v0.0.2) as it is not pip installable anymore and ran the example again, but this failed for a different reason (see attachment del_qsar.o7716143.log), so this doesn't seem to be right as well.

Do you have any opensource version of del_qsar that works with the current chemprop?

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant