dmlc--dgl
Da Zheng
a0721405cf
* fix dgl data. * remove more. * fix. * fix. Co-authored-by: Ubuntu <ubuntu@ip-172-31-16-150.us-west-2.compute.internal>
48 行
1.4 KiB
Python
48 行
1.4 KiB
Python
from scipy import io
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import numpy as np
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import os
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from .utils import get_download_dir, download
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from ..graph import DGLGraph
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class QM7b(object):
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"""
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This dataset consists of 7,211 molecules with 14 regression targets.
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Nodes means atoms and edges means bonds. Edge data 'h' means
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the entry of Coulomb matrix.
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Reference:
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- `QM7b Dataset <http://quantum-machine.org/datasets/>`_
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"""
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_url = 'http://deepchem.io.s3-website-us-west-1.amazonaws.com/' \
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'datasets/qm7b.mat'
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def __init__(self):
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self.dir = get_download_dir()
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self.path = os.path.join(self.dir, 'qm7b', "qm7b.mat")
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download(self._url, path=self.path)
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self.graphs = []
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self._load(self.path)
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def _load(self, filename):
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data = io.loadmat(self.path)
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labels = data['T']
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feats = data['X']
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num_graphs = labels.shape[0]
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self.label = labels
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for i in range(num_graphs):
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g = DGLGraph()
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edge_list = feats[i].nonzero()
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num_nodes = np.max(edge_list) + 1
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g.add_nodes(num_nodes)
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g.add_edges(edge_list[0], edge_list[1])
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g.edata['h'] = feats[i][edge_list[0], edge_list[1]].reshape(-1, 1)
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self.graphs.append(g)
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def __getitem__(self, idx):
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return self.graphs[idx], self.label[idx]
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def __len__(self):
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return len(self.graphs)
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