mp_metallicity dataloader issue

[yuanqidu]

I found the following error while loading the mp_metallicity dataset.

Exception message: Python argument types in rdkit.Chem.rdMolDescriptors.GetMorganFingerprintAsBitVect(dict, int) did not match C++ signature: GetMorganFingerprintAsBitVect(RDKit::ROMol mol, int radius, unsigned int nBits=2048, boost::python::api::object invariants=[], boost::python::api::object fromAtoms=[], bool useChirality=False, bool useBondTypes=True, bool useFeatures=False, boost::python::api::object bitInfo=None, bool includeRedundantEnvironments=False)

job exception: need at least one array to concatenate

0%| | 0/16 [27:21<?, ?trial/s, best loss=?] Traceback (most recent call last): File "fingerprint.py", line 204, in val_metrics, test_metrics = bayesian_optimization(args) File "fingerprint.py", line 137, in bayesian_optimization max_evals=args['num_trials']) File "/home/v-yuanqidu/.conda/envs/deepchem/lib/python3.7/site-packages/hyperopt/fmin.py", line 553, in fmin rval.exhaust() File "/home/v-yuanqidu/.conda/envs/deepchem/lib/python3.7/site-packages/hyperopt/fmin.py", line 356, in exhaust self.run(self.max_evals - n_done, block_until_done=self.asynchronous) File "/home/v-yuanqidu/.conda/envs/deepchem/lib/python3.7/site-packages/hyperopt/fmin.py", line 292, in run self.serial_evaluate() File "/home/v-yuanqidu/.conda/envs/deepchem/lib/python3.7/site-packages/hyperopt/fmin.py", line 170, in serial_evaluate result = self.domain.evaluate(spec, ctrl) File "/home/v-yuanqidu/.conda/envs/deepchem/lib/python3.7/site-packages/hyperopt/base.py", line 907, in evaluate rval = self.fn(pyll_rval) File "fingerprint.py", line 120, in objective val_metrics, test_metrics = main(save_path, configure, hyperparams) File "fingerprint.py", line 49, in main args, tasks, all_dataset, transformers = load_dataset(args) File "/home/v-yuanqidu/moleculenet/examples/utils.py", line 101, in load_dataset featurizer=featurizer, splitter=splitter, reload=False) File "/home/v-yuanqidu/.conda/envs/deepchem/lib/python3.7/site-packages/deepchem/molnet/load_function/material_datasets/load_mp_metallicity.py", line 107, in load_mp_metallicity return loader.load_dataset('mp-metallicity', reload) File "/home/v-yuanqidu/.conda/envs/deepchem/lib/python3.7/site-packages/deepchem/molnet/load_function/molnet_loader.py", line 189, in load_dataset t.create_transformer(transformer_dataset) for t in self.transformers File "/home/v-yuanqidu/.conda/envs/deepchem/lib/python3.7/site-packages/deepchem/molnet/load_function/molnet_loader.py", line 189, in t.create_transformer(transformer_dataset) for t in self.transformers File "/home/v-yuanqidu/.conda/envs/deepchem/lib/python3.7/site-packages/deepchem/molnet/load_function/molnet_loader.py", line 37, in create_transformer return self.transformer_class(dataset=dataset, **self.kwargs) File "/home/v-yuanqidu/.conda/envs/deepchem/lib/python3.7/site-packages/deepchem/trans/transformers.py", line 916, in init w = dataset.w File "/home/v-yuanqidu/.conda/envs/deepchem/lib/python3.7/site-packages/deepchem/data/datasets.py", line 2476, in w return np.vstack(ws) File "<array_function internals>", line 6, in vstack File "/home/v-yuanqidu/.conda/envs/deepchem/lib/python3.7/site-packages/numpy/core/shape_base.py", line 283, in vstack return _nx.concatenate(arrs, 0) File "<array_function internals>", line 6, in concatenate ValueError: need at least one array to concatenate