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.

Sign up for GitHub

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

Jump to bottom

Bug in scaffold hop task from PMO benchmark #45

Open
MorganCThomas opened this issue May 17, 2024 · 0 comments
Open

Bug in scaffold hop task from PMO benchmark #45

MorganCThomas opened this issue May 17, 2024 · 0 comments
Labels
bug Something isn't working

Comments

@MorganCThomas
Copy link
Owner

MorganCThomas commented May 17, 2024 •
edited
Loading

One of the SMARTS strings has been 'unicoded' in the configuration file.

Current: "[#6]-[#6]-[#6]-[#8]-[#6]\u223c[#6]\u223c[#6]\u223c[#6]\u223c[#6]-[#7]-c1ccc2ncsc2c1"
Correct: "[#6]-[#6]-[#6]-[#8]-[#6]~[#6]~[#6]~[#6]~[#6]-[#7]-c1ccc2ncsc2c1"

This leads to incorrect interpretation of the SMARTS. I would like to find the route cause of this to prevent it happening again, in the meantime the config can be changed manually.
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
bug Something isn't working
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@MorganCThomas