Closed danielhollas closed 1 year ago
Smiles for N2 molecule N#N generates this error:
N#N
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.
Smiles for N2 molecule
N#N
generates this error:Likely comes from the code that tries to reorient the molecule to standard orientation.