Open
Conversation
Ensures consistent atom ordering by preserving explicit hydrogens during SMILES parsing (removeHs=False), preventing index mismatches in atomic descriptors. 2. Atomic mapping name fix: Updates atom match naming to include the atom symbol for single-atom patterns.
1. Adds validation to ensure numeric atom mappings refer to consistent atomic elements across all input molecules. 2. Prevents ambiguous or conflicting mappings by checking for consistency in both presence and element type. 3. Updates related qdescp tests.
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
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Atomic descriptor generation fix: Ensures consistent atom ordering by preserving explicit hydrogens during SMILES parsing (removeHs=False), preventing index mismatches in atomic descriptors.
Atomic mapping name fix: Updates atom match naming to include the atom symbol for single-atom patterns.