Closed cgoliver closed 1 year ago
New method to base dataset class that is activated by the constructor flag all_pairs_distance.
all_pairs_distance
Example usage:
from proteinshake.datasets import RCSBDataset da = RCSBDataset(root="tmtest", use_precomputed=False, all_pairs_distance=True )
Dumps a dictionary that stores the TMscore and RMSD for all pairs in the dataset to the path {self.root}/{self.__class__.__name__}_tmalign.json
{self.root}/{self.__class__.__name__}_tmalign.json
The dictionary is keyed by PDBIDs. For each key, we store a tuple which is (tm_score, RMSD).
(tm_score, RMSD)
New method to base dataset class that is activated by the constructor flag
all_pairs_distance
.Example usage:
Dumps a dictionary that stores the TMscore and RMSD for all pairs in the dataset to the path
{self.root}/{self.__class__.__name__}_tmalign.json
The dictionary is keyed by PDBIDs. For each key, we store a tuple which is
(tm_score, RMSD)
.