Molecule.enumerate_protomers
can produce unreliable results
#1799
Labels
Molecule.enumerate_protomers
can produce unreliable results
#1799
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.
The text was updated successfully, but these errors were encountered: