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

Distinguish between solvent and acid/base #80

Open
dswigh opened this issue Apr 21, 2023 · 0 comments
Open

Distinguish between solvent and acid/base #80

dswigh opened this issue Apr 21, 2023 · 0 comments
Labels
enhancement New feature or request wontfix This will not be worked on

Comments

@dswigh
Copy link
Collaborator

dswigh commented Apr 21, 2023

When trust_labelling=False, we are identifying solvents as any molecule that doesn't contribute atoms to the products AND is part of our solvents_set. However, molecules that sometimes act as solvents can other times act as acid/bases; identifying the different role of molecules to this depth is a difficult problem, and beyond the scope of this project.

@dswigh dswigh added enhancement New feature or request wontfix This will not be worked on labels Apr 21, 2023
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
enhancement New feature or request wontfix This will not be worked on
Projects
None yet
Development

No branches or pull requests

1 participant