aiidalab / aiidalab-widgets-base

Reusable widgets for AiiDAlab applications
MIT License
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SmilesWidget: Cannot generate 2-atom molecule #477

Closed danielhollas closed 1 year ago

danielhollas commented 1 year ago

Smiles for N2 molecule N#N generates this error:

n_components=3 must be between 0 and min(n_samples, n_features)=2 with svd_solver='full'

Likely comes from the code that tries to reorient the molecule to standard orientation.