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

Molecule.enumerate_protomers can produce unreliable results #1799

Open
mattwthompson opened this issue Dec 21, 2023 · 0 comments
Open

Molecule.enumerate_protomers can produce unreliable results #1799

mattwthompson opened this issue Dec 21, 2023 · 0 comments

Comments

@mattwthompson
Copy link
Member

Describe the bug

This method defaults to trying to find a limit of 10 protomers. However, if a molecule has more than 10 possible protomers there isn't much rhyme or reason to which 10 will be returned. The default should probably be changed to 0 or a large number, whichever effectively doesn't cap the maximum.

To Reproduce

https://github.com/openforcefield/openff-toolkit/pull/1779/files#r1432608733

Additional context

This might only be relevant for exotic molecules that can have many protomers. Credit to @Yoshanuikabundi for isolating this behavior.

This will be a behavior change, but not an API break. Users can expect this change in an upcoming release, possibly in January.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

No branches or pull requests

1 participant