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

Fix a v. subtle issue in up/down bond handling in SMILES. It's quite … #866

Merged
merged 1 commit into from Jun 3, 2022

Conversation

johnmay
Copy link
Member

@johnmay johnmay commented Jun 3, 2022

…a corner case but it turns out some toolkits do write records like this (found one in ChEMBL). Only happens if the bond is written on the ring open (unusual but ok) and then multiple directional bonds are written. BEAM does more in recent releases to check/ignore innconsitent behaviour allready but we can add the correct check in the BEAM2CDK conversion.

…a corner case but it turns out some toolkits do write records like this (found one in ChEMBL). Only happens if the bond is written on the ring open (unusual but ok) and then multiple directional bonds are written. BEAM does more in recent releases to check/ignore innconsitent behaviour allready but we can add the correct check in the BEAM2CDK conversion.
@sonarcloud
Copy link

sonarcloud bot commented Jun 3, 2022

Kudos, SonarCloud Quality Gate passed!    Quality Gate passed

Bug A 0 Bugs
Vulnerability A 0 Vulnerabilities
Security Hotspot A 0 Security Hotspots
Code Smell A 0 Code Smells

100.0% 100.0% Coverage
0.0% 0.0% Duplication

@egonw egonw merged commit 7de81d8 into master Jun 3, 2022
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

Successfully merging this pull request may close these issues.

None yet

2 participants