add basic dataloader file

geodiff-example-data.py

@@ -0,0 +1,124 @@
+# Copyright 2020 The HuggingFace Datasets Authors and the current dataset script contributor.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+"""A tiny dataset containing 5 molecule configurations for fast inference example."""
+
+
+import csv
+import json
+import os
+import torch
+import datasets
+
+
+# You can copy an official description
+_DESCRIPTION = """\
+This data is a trimmed version of the GEOM Drugs Dataset. """
+
+_HOMEPAGE = "https://dataverse.harvard.edu/dataset.xhtml?persistentId=doi:10.7910/DVN/JNGTDF"
+
+_LICENSE = "Creative Commons 1.0 Universal: https://creativecommons.org/publicdomain/zero/1.0/"
+_CITATION = """\
+@data{DVN/JNGTDF_2021,
+author = {Axelrod, Simon and Gomez-Bombarelli, Rafael},
+publisher = {Harvard Dataverse},
+title = {{GEOM}},
+year = {2021},
+version = {V4},
+doi = {10.7910/DVN/JNGTDF},
+url = {https://doi.org/10.7910/DVN/JNGTDF}
+}
+"""
+
+# TODO: Add link to the official dataset URLs here
+# The HuggingFace Datasets library doesn't host the datasets but only points to the original files.
+# This can be an arbitrary nested dict/list of URLs (see below in `_split_generators` method)
+_URLS = {
+    "drugs": "https://huggingface.co/datasets/fusing/geodiff-example-data/tree/main/data/molecules.pkl",
+}
+
+
+class GeoDiffExampleData(datasets.GeneratorBasedBuilder):
+    VERSION = datasets.Version("1.1.0")
+
+    # This is an example of a dataset with multiple configurations.
+    # If you don't want/need to define several sub-sets in your dataset,
+    # just remove the BUILDER_CONFIG_CLASS and the BUILDER_CONFIGS attributes.
+
+    # If you need to make complex sub-parts in the datasets with configurable options
+    # You can create your own builder configuration class to store attribute, inheriting from datasets.BuilderConfig
+    # BUILDER_CONFIG_CLASS = MyBuilderConfig
+
+    # You will be able to load one or the other configurations in the following list with
+    # data = datasets.load_dataset('my_dataset', 'first_domain')
+    # data = datasets.load_dataset('my_dataset', 'second_domain')
+    BUILDER_CONFIGS = [
+        datasets.BuilderConfig(name="first_domain", version=VERSION, description="This part of my dataset covers a first domain"),
+        datasets.BuilderConfig(name="second_domain", version=VERSION, description="This part of my dataset covers a second domain"),
+    ]
+
+    DEFAULT_CONFIG_NAME = "first_domain"  # It's not mandatory to have a default configuration. Just use one if it make sense.
+
+    def _info(self):
+        if self.config.name == "drugs":  # This is the name of the configuration selected in BUILDER_CONFIGS above
+            features = datasets.Features(
+                {
+                    "num_molecules": 5, #datasets.Value("string"),
+                   # These are the features of your dataset like images, labels ...
+                }
+            )
+        else:  
+            raise NotImplementedError("Other Domains Not Added")
+        return datasets.DatasetInfo(
+            # This is the description that will appear on the datasets page.
+            description=_DESCRIPTION,
+            # This defines the different columns of the dataset and their types
+            features=features,  # Here we define them above because they are different between the two configurations
+            # If there's a common (input, target) tuple from the features, uncomment supervised_keys line below and
+            # specify them. They'll be used if as_supervised=True in builder.as_dataset.
+            # supervised_keys=("sentence", "label"),
+            # Homepage of the dataset for documentation
+            homepage=_HOMEPAGE,
+            # License for the dataset if available
+            license=_LICENSE,
+            # Citation for the dataset
+            citation=_CITATION,
+        )
+
+    def _split_generators(self, dl_manager):
+        # TODO: This method is tasked with downloading/extracting the data and defining the splits depending on the configuration
+        # If several configurations are possible (listed in BUILDER_CONFIGS), the configuration selected by the user is in self.config.name
+
+        # dl_manager is a datasets.download.DownloadManager that can be used to download and extract URLS
+        # It can accept any type or nested list/dict and will give back the same structure with the url replaced with path to local files.
+        # By default the archives will be extracted and a path to a cached folder where they are extracted is returned instead of the archive
+        urls = _URLS[self.config.name]
+        data_dir = dl_manager.download_and_extract(urls)
+        return [
+            datasets.SplitGenerator(
+                name=datasets.Split.TRAIN,
+                # These kwargs will be passed to _generate_examples
+                gen_kwargs={
+                    "filepath": data_dir,
+                    "split": "train",
+                },
+            )
+        ]
+
+    # method parameters are unpacked from `gen_kwargs` as given in `_split_generators`
+    def _generate_examples(self, filepath, split):
+        # TODO: This method handles input defined in _split_generators to yield (key, example) tuples from the dataset.
+        # The `key` is for legacy reasons (tfds) and is not important in itself, but must be unique for each example.
+        with open(filepath, encoding="utf-8") as f:
+            data = torch.load(f)
+            yield data