8000 FMCS code not working properly with maximizeBonds=False · Issue #1346 · rdkit/rdkit · GitHub
[go: up one dir, main page]
More Web Proxy on the site http://driver.im/
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

FMCS code not working properly with maximizeBonds=False #1346

Closed
greglandrum opened this issue Mar 5, 2017 · 2 comments
Closed

FMCS code not working properly with maximizeBonds=False #1346

greglandrum opened this issue Mar 5, 2017 · 2 comments
Labels
bug stale

Comments

@greglandrum
Copy link
Member 
In [7]: ms = [Chem.MolFromSmiles(x) for x in ('C12CCC1CC2OCCCCCCC','C12CCC1CC2SCCCCCCC')]

In [8]: rdFMCS.FindMCS(ms,maximizeBonds=True).smartsString
Out[8]: '[#6]12-[#6]-[#6]-[#6]-1-[#6]-[#6]-2'

In [9]: rdFMCS.FindMCS(ms,maximizeBonds=False).smartsString
Out[9]: '[#6]12-[#6]-[#6]-[#6]-1-[#6]-[#6]-2'

Here are the molecules:
image
@greglandrum greglandrum added the bug label Mar 5, 2017
@github-actions GitHub Actions
Copy link
Contributor

This issue was marked as stale because it has been open for 90 days with no activity.

@github-actions github-actions bot added the stale label Dec 23, 2024
@github-actions GitHub Actions
Copy link
Contributor
github-actions bot commented Jan 6, 2025

This issue was closed because it has been inactive for 14 days since being marked as stale.

@github-actions github-actions bot closed this as not planned Won't fix, can't repro, duplicate, stale Jan 6, 2025
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
bug stale
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@greglandrum
0