-
Notifications
You must be signed in to change notification settings - Fork 1
Open
Description
When I try to run sample_for_pocket.ipynb with given Protein that is 2z3h.pub I got this error
AttributeError Traceback (most recent call last)
Cell In[38], line 2
1 # pdb of pocket only (no ligand and only maximum 4A around the pocket)
----> 2 pocket_onehot, pocket_coords = get_pocket(pdb, pocket_atom_dict, remove_H=True, ca_only=False)
4 # use fpocket to identify the protein pocket
5 # NOTE: --------------------------
6 # fpocket can sometimes give you the wrong pocket, make sure to check the output and visualize the pocket
8 try:
Cell In[34], line 48, in get_pocket(pdbfile, pocket_atom_dict, remove_H, ca_only)
46 print(type(aa))
47 atom_onehot = np.eye(1, len(pocket_atom_dict), pocket_atom_dict[str(a).capitalize()]).squeeze()
---> 48 amino_onehot = np.eye(1, len(amino_acid_dict), amino_acid_dict[aa.capitalize()]).squeeze()
49 is_backbone = 1 if full_atoms_names[i].capitalize() in ['N','CA','C','O'] else 0
50 pocket_one_hot.append(np.concatenate([atom_onehot, amino_onehot, (is_backbone,)]))
AttributeError: 'numpy.int64' object has no attribute 'capitalize'
Metadata
Metadata
Assignees
Labels
No labels