pyg-nightly 2.7.0.dev20250714__py3-none-any.whl → 2.7.0.dev20250716__py3-none-any.whl

{pyg_nightly-2.7.0.dev20250714.dist-info → pyg_nightly-2.7.0.dev20250716.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pyg-nightly
-Version: 2.7.0.dev20250714
+Version: 2.7.0.dev20250716
 Summary: Graph Neural Network Library for PyTorch
 Keywords: deep-learning,pytorch,geometric-deep-learning,graph-neural-networks,graph-convolutional-networks
 Author-email: Matthias Fey <matthias@pyg.org>

{pyg_nightly-2.7.0.dev20250714.dist-info → pyg_nightly-2.7.0.dev20250716.dist-info}/RECORD

@@ -1,4 +1,4 @@
-torch_geometric/__init__.py,sha256=gzaE2h73j2Sb7KuW_7dI8DgJgnLdSYw8JSQ0fShYhZY,2250
+torch_geometric/__init__.py,sha256=hjJdHvTbKji0pFHYfdhExBx2n8Yycf6qeJWtwspjmso,2250
 torch_geometric/_compile.py,sha256=9yqMTBKatZPr40WavJz9FjNi7pQj8YZAZOyZmmRGXgc,1351
 torch_geometric/_onnx.py,sha256=V9ffrIKSqhDw6xUZ12lkuSfNs48cQp2EeJ6Z19GfnVw,349
 torch_geometric/backend.py,sha256=lVaf7aLoVaB3M-UcByUJ1G4T4FOK6LXAg0CF4W3E8jo,1575
@@ -119,7 +119,7 @@ torch_geometric/datasets/medshapenet.py,sha256=eCBCXKpueweCwDSf_Q4_MwVA3IbJd04FS
 torch_geometric/datasets/mixhop_synthetic_dataset.py,sha256=4NNvTHUvvV6pcqQCyVDS5XhppXUeF2H9GTfFoc49eyU,3951
 torch_geometric/datasets/mnist_superpixels.py,sha256=o2ArbZ0_OE0u8VCaHmWwvngESlOFr9oM9dSEP_tjAS4,3340
 torch_geometric/datasets/modelnet.py,sha256=-qmLjlQiKVWmtHefAIIE97dQxEcaBfetMJnvgYZuwkg,5347
-torch_geometric/datasets/molecule_gpt_dataset.py,sha256=TFBduE3_3xxTFSHL3tirV-OAlBjSi6iHPOHJGQ_-tug,18785
+torch_geometric/datasets/molecule_gpt_dataset.py,sha256=S7Zc-OJ4kns1L8vFJ--3QiMF6xKbmoccGZUgQpVBe1o,19087
 torch_geometric/datasets/molecule_net.py,sha256=pMzaJzd-LbBncZ0VoC87HfA8d1F4NwCWTb5YKvLM890,7404
 torch_geometric/datasets/movie_lens.py,sha256=M4Bu0Xus8IkW8GYzjxPxSdPXNbcCCx9cu6cncxBvLx8,4033
 torch_geometric/datasets/movie_lens_100k.py,sha256=eTpBAteM3jqTEtiwLxmhVj4r8JvftvPx8Hvs-3ZIHlU,6057
@@ -645,7 +645,7 @@ torch_geometric/utils/undirected.py,sha256=H_nfpI0_WluOG6VfjPyldvcjL4w5USAKWu2x5
 torch_geometric/visualization/__init__.py,sha256=b-HnVesXjyJ_L1N-DnjiRiRVf7lhwKaBQF_2i5YMVSU,208
 torch_geometric/visualization/graph.py,sha256=mfZHXYfiU-CWMtfawYc80IxVwVmtK9hbIkSKhM_j7oI,14311
 torch_geometric/visualization/influence.py,sha256=CWMvuNA_Nf1sfbJmQgn58yS4OFpeKXeZPe7kEuvkUBw,477
-pyg_nightly-2.7.0.dev20250714.dist-info/licenses/LICENSE,sha256=ic-27cMJc1kWoMEYncz3Ya3Ur2Bi3bNLWib2DT763-o,1067
-pyg_nightly-2.7.0.dev20250714.dist-info/WHEEL,sha256=G2gURzTEtmeR8nrdXUJfNiB3VYVxigPQ-bEQujpNiNs,82
-pyg_nightly-2.7.0.dev20250714.dist-info/METADATA,sha256=lUYJylzzdvg_uqKKimMSMNZCtPsR_-xBP12tzz3T1C8,63005
-pyg_nightly-2.7.0.dev20250714.dist-info/RECORD,,
+pyg_nightly-2.7.0.dev20250716.dist-info/licenses/LICENSE,sha256=ic-27cMJc1kWoMEYncz3Ya3Ur2Bi3bNLWib2DT763-o,1067
+pyg_nightly-2.7.0.dev20250716.dist-info/WHEEL,sha256=G2gURzTEtmeR8nrdXUJfNiB3VYVxigPQ-bEQujpNiNs,82
+pyg_nightly-2.7.0.dev20250716.dist-info/METADATA,sha256=zZS4lOAHPj7FZTDmzDP_zrRAdsqjihQnmdhfyL7saUY,63005
+pyg_nightly-2.7.0.dev20250716.dist-info/RECORD,,

torch_geometric/__init__.py

@@ -31,7 +31,7 @@ from .lazy_loader import LazyLoader
 contrib = LazyLoader('contrib', globals(), 'torch_geometric.contrib')
 graphgym = LazyLoader('graphgym', globals(), 'torch_geometric.graphgym')
 
-__version__ = '2.7.0.dev20250714'
+__version__ = '2.7.0.dev20250716'
 
 __all__ = [
     'Index',

torch_geometric/datasets/molecule_gpt_dataset.py

@@ -196,6 +196,8 @@ class MoleculeGPTDataset(InMemoryDataset):
             (default: :obj:`10`)
         total_block_num (int, optional): The blocks of SDF files from PubChem.
             (default: :obj:`1`)
+        num_units (int, optional): Number of units of the sample.
+            (default: :obj:`-1`, which means all units will be used)
     """
     description_url = (
         'https://pubchem.ncbi.nlm.nih.gov/rest/pug_view/annotations/'
@@ -213,9 +215,11 @@ class MoleculeGPTDataset(InMemoryDataset):
         force_reload: bool = False,
         total_page_num: int = 10,
         total_block_num: int = 1,
+        num_units: int = -1,
     ):
         self.total_page_num = total_page_num
         self.total_block_num = total_block_num
+        self.num_units = num_units
 
         super().__init__(root, transform, pre_transform, pre_filter,
                          force_reload=force_reload)
@@ -482,4 +486,7 @@ class MoleculeGPTDataset(InMemoryDataset):
 
                 data_list.append(data)
 
+                if self.num_units > 0 and len(data_list) >= self.num_units:
+                    break
+
         self.save(data_list, self.processed_paths[0])