def read(self):
print("Loading QM9 dataset.")
sdf_file = osp.join(self.path, "gdb9.sdf")
data = load_sdf(sdf_file, amount=self.amount) # Internal SDF format
def read_mol(mol):
x = np.array([atom_to_feature(atom) for atom in mol["atoms"]])
a, e = mol_to_adj(mol)
return x, a, e
data = Parallel(n_jobs=self.n_jobs)(
delayed(read_mol)(mol) for mol in tqdm(data, ncols=80)
)
x_list, a_list, e_list = list(zip(*data))
# Load labels
labels_file = osp.join(self.path, "gdb9.sdf.csv")
labels = load_csv(labels_file)
labels = labels.set_index("mol_id").values
if self.amount is not None:
labels = labels[: self.amount]
return [
Graph(x=x, a=a, e=e, y=y)
for x, a, e, y in zip(x_list, a_list, e_list, labels)
]
def read(self):
print('Loading QM9 dataset.')
sdf_file = osp.join(self.path, 'gdb9.sdf')
data = load_sdf(sdf_file, amount=self.amount) # Internal SDF format
x_list, a_list, e_list = [], [], []
for mol in data:
x = np.array([atom_to_feature(atom) for atom in mol['atoms']])
a, e = mol_to_adj(mol)
x_list += [x]
a_list += [a]
e_list += [e]
# Load labels
labels_file = osp.join(self.path, 'gdb9.sdf.csv')
labels = load_csv(labels_file)
labels = labels.set_index('mol_id').values[:, 1:]
if self.amount is not None:
labels = labels[:self.amount]
return [
Graph(x=x, a=a, e=e, y=y)
for x, a, e, y in zip(x_list, a_list, e_list, labels)
]
def load_data(nf_keys=None,
ef_keys=None,
auto_pad=True,
self_loops=False,
amount=None,
return_type='numpy'):
"""
Loads the QM9 chemical data set of small molecules.
Nodes represent heavy atoms (hydrogens are discarded), edges represent
chemical bonds.
The node features represent the chemical properties of each atom, and are
loaded according to the `nf_keys` argument.
See `spektral.datasets.qm9.NODE_FEATURES` for possible node features, and
see [this link](http://www.nonlinear.com/progenesis/sdf-studio/v0.9/faq/sdf-file-format-guidance.aspx)
for the meaning of each property. Usually, it is sufficient to load the
atomic number.
The edge features represent the type and stereoscopy of each chemical bond
between two atoms.
See `spektral.datasets.qm9.EDGE_FEATURES` for possible edge features, and
see [this link](http://www.nonlinear.com/progenesis/sdf-studio/v0.9/faq/sdf-file-format-guidance.aspx)
for the meaning of each property. Usually, it is sufficient to load the
type of bond.
:param nf_keys: list or str, node features to return (see `qm9.NODE_FEATURES`
for available features);
:param ef_keys: list or str, edge features to return (see `qm9.EDGE_FEATURES`
for available features);
:param auto_pad: if `return_type='numpy'`, zero pad graph matrices to have
the same number of nodes;
:param self_loops: if `return_type='numpy'`, add self loops to adjacency
matrices;
:param amount: the amount of molecules to return (in ascending order by
number of atoms).
:param return_type: `'numpy'`, `'networkx'`, or `'sdf'`, data format to return;
:return:
- if `return_type='numpy'`, the adjacency matrix, node features,
edge features, and a Pandas dataframe containing labels;
- if `return_type='networkx'`, a list of graphs in Networkx format,
and a dataframe containing labels;
- if `return_type='sdf'`, a list of molecules in the internal SDF format and
a dataframe containing labels.
"""
if return_type not in RETURN_TYPES:
raise ValueError('Possible return_type: {}'.format(RETURN_TYPES))
if not os.path.exists(DATA_PATH):
_download_data() # Try to download dataset
print('Loading QM9 dataset.')
sdf_file = os.path.join(DATA_PATH, 'qm9.sdf')
data = load_sdf(sdf_file, amount=amount) # Internal SDF format
# Load labels
labels_file = os.path.join(DATA_PATH, 'qm9.sdf.csv')
labels = load_csv(labels_file)
if amount is not None:
labels = labels[:amount]
if return_type is 'sdf':
return data, labels
else:
# Convert to Networkx
data = [sdf_to_nx(_) for _ in data]
if return_type is 'numpy':
if nf_keys is not None:
if isinstance(nf_keys, str):
nf_keys = [nf_keys]
else:
nf_keys = NODE_FEATURES
if ef_keys is not None:
if isinstance(ef_keys, str):
ef_keys = [ef_keys]
else:
ef_keys = EDGE_FEATURES
adj, nf, ef = nx_to_numpy(data,
auto_pad=auto_pad,
self_loops=self_loops,
nf_keys=nf_keys,
ef_keys=ef_keys)
return adj, nf, ef, labels
elif return_type is 'networkx':
return data, labels
else:
# Should not get here
raise RuntimeError()
def load_data(return_type='numpy',
nf_keys=None,
ef_keys=None,
auto_pad=True,
self_loops=False,
amount=None):
"""
Loads the QM9 molecules dataset.
:param return_type: 'networkx', 'numpy', or 'sdf', data format to return;
:param nf_keys: list or str, node features to return (see `qm9.NODE_FEATURES`
for available features);
:param ef_keys: list or str, edge features to return (see `qm9.EDGE_FEATURES`
for available features);
:param auto_pad: if `return_type='numpy'`, zero pad graph matrices to have
the same number of nodes;
:param self_loops: if `return_type='numpy'`, add self loops to adjacency
matrices;
:param amount: the amount of molecules to return (in order).
:return: if `return_type='numpy'`, the adjacency matrix, node features,
edge features, and a Pandas dataframe containing labels;
if `return_type='networkx'`, a list of graphs in Networkx format,
and a dataframe containing labels;
if `return_type='sdf'`, a list of molecules in the internal SDF format and
a dataframe containing labels.
"""
if return_type not in RETURN_TYPES:
raise ValueError('Possible return_type: {}'.format(RETURN_TYPES))
if not os.path.exists(DATA_PATH):
_ = dataset_downloader() # Try to download dataset
print('Loading QM9 dataset.')
sdf_file = os.path.join(DATA_PATH, 'qm9.sdf')
data = load_sdf(sdf_file, amount=amount) # Internal SDF format
# Load labels
labels_file = os.path.join(DATA_PATH, 'qm9.sdf.csv')
labels = load_csv(labels_file)
if amount is not None:
labels = labels[:amount]
if return_type is 'sdf':
return data, labels
else:
# Convert to Networkx
data = [sdf_to_nx(_, keep_hydrogen=True) for _ in data]
if return_type is 'numpy':
if nf_keys is not None:
if isinstance(nf_keys, str):
nf_keys = [nf_keys]
else:
nf_keys = NODE_FEATURES
if ef_keys is not None:
if isinstance(ef_keys, str):
ef_keys = [ef_keys]
else:
ef_keys = EDGE_FEATURES
adj, nf, ef = nx_to_numpy(data,
auto_pad=auto_pad,
self_loops=self_loops,
nf_keys=nf_keys,
ef_keys=ef_keys)
return adj, nf, ef, labels
elif return_type is 'networkx':
return data, labels
else:
# Should not get here
raise RuntimeError()