-
Notifications
You must be signed in to change notification settings - Fork 396
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
Atom Feature for Non-Tetrahedral Stereochemistry #411
Comments
I've opened a PR with suggested changes. Feel free to continue the PR. |
Thanks for the PR. While it is nice to introduce advanced features, I also want to maintain backward compatibility with existing models. I think it makes sense to include these features once they are proven useful for ML tasks. What do you think? Did you find these features actually influence/improve ML model performance? |
I think the thing that would change in terms of backward compatibility is the scope of
I actually faced this issue when I was trying to set features for Molecule3D. Not so sure how much this would affect performance. |
With this rdkit/rdkit#5084 being introduced, the
atom.GetChiralTag()
call can return additional chiralities likeThis gives an error if I use the
ogb.atom_to_feature_vector
call. I am not sure what other places in the code will be affected by this, but I see an addition to this list being one of the changes.The text was updated successfully, but these errors were encountered: