-
Notifications
You must be signed in to change notification settings - Fork 95
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
Add method for deleting conformer(s) #1841
Comments
This seems like a good idea. If you know |
Ah, I got it in my head that |
I ran into just the error Lily described - it's an extra line to work around it, but the sort of thing I'd like to go in one go |
I'm running into more issues with the |
I'd like to come out in favor of making it non-null, but #2015 adds |
Is your feature request related to a problem? Please describe.
There's no (public) method for deleting conformers.
Molecule.generate_conformers
will overwrite conformers, but in some other use cases one might want to set a molecule to have only one conformer as an Nx3 array from some other source.Describe the solution you'd like
Molecule.clear_conformers()
would be nice. There could be other methods likeMolecule.delete_conformer(index=4)
which pops the conformer of a particular index, but I don't really care about that.Describe alternatives you've considered
I can just
my_molecule._conformers = list()
but I'm supposed to act like I don't know the "private" API exists.Additional context
I can submit a patch for this if it's welcome ... and if I'm not oblivious to this already existing.
The text was updated successfully, but these errors were encountered: