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

UFF Atom type not properly assigned to lanthanides #613

Closed

greglandrum opened this issue Sep 15, 2015 · 0 comments

Assignees

Labels

bug

Milestone

Member

greglandrum commented Sep 15, 2015

In [10]: m = Chem.MolFromSmiles('[Eu+3]123456.[Cl]1.[Cl]2.[Cl]3.[Cl]4.[Cl]5.[Cl]6')

In [12]: m.GetAtomWithIdx(0).SetHybridization(Chem.HybridizationType.SP3D2) 

In [13]: AllChem.EmbedMolecule(m)
[11:51:03] UFFTYPER: Unrecognized atom type: Eu (0)
Out[13]: 0

This should work because there is an Eu6+3 atom type in UFF

greglandrum added the bug label

greglandrum self-assigned this

greglandrum added this to the 2015_09_1 milestone

greglandrum closed this as completed in

d76e205

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment