Fix: Filter QM9 artifact bonds > 1.85A and fix SMILES generation #10565
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Added geometric filter to skip bonds exceeding a distance threshold and prioritized property-based SMILES retrieval.
likhit2804
requested review from
akihironitta,
rusty1s and
wsad1
as code owners
for more information, see https://pre-commit.ci
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Description
The current
QM9processing relies onsanitize=Falseto load the dataset, which allows "ghost bonds" (geometric artifacts > 1.87Å) and corrupts SMILES generation.The Fix
GDB-SMILESfrom properties over generating them from topology.Fixes #10560