-
Notifications
You must be signed in to change notification settings - Fork 122
Description
When writing to a csv the results obtained when using PLEC scoring functions to score a docking result leads to the following error:
Traceback (most recent call last):
File "/data/jcorreia/home/.local/lib/python3.10/site-packages/oddt/virtualscreening.py", line 464, in write_csv
for mol in self.fetch():
File "/data/jcorreia/home/.local/lib/python3.10/site-packages/oddt/virtualscreening.py", line 376, in
out = (compose_iter(chunk, self._pipe)
File "/data/jcorreia/home/.local/lib/python3.10/site-packages/oddt/utils.py", line 90, in compose_iter
return list(iterable)
File "/data/jcorreia/home/.local/lib/python3.10/site-packages/oddt/scoring/init.py", line 313, in
return (self.predict_ligand(lig) for lig in ligands)
File "/data/jcorreia/home/.local/lib/python3.10/site-packages/oddt/scoring/init.py", line 296, in predict_ligand
score = self.predict([ligand])[0]
File "/data/jcorreia/home/.local/lib/python3.10/site-packages/oddt/scoring/init.py", line 260, in predict
descs = self.descriptor_generator.build(ligands)
File "/data/jcorreia/home/.local/lib/python3.10/site-packages/oddt/scoring/descriptors/init.py", line 271, in build
return sparse_vstack(map(partial(sparse_to_csr_matrix,
File "/usr/local/lib/python3.10/dist-packages/scipy/sparse/_construct.py", line 781, in vstack
return _block([[b] for b in blocks], format, dtype, return_spmatrix=True)
TypeError: iteration over a 0-d array
Other scoring functions work fine.