Dataset¶
Converters¶
chainer_chemistry.dataset.converters.concat_mols |
Indexers¶
chainer_chemistry.dataset.indexer.BaseIndexer |
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chainer_chemistry.dataset.indexer.BaseFeatureIndexer |
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chainer_chemistry.dataset.indexers.NumpyTupleDatasetFeatureIndexer |
Parsers¶
chainer_chemistry.dataset.parsers.BaseParser |
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chainer_chemistry.dataset.parsers.CSVFileParser |
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chainer_chemistry.dataset.parsers.SDFFileParser |
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chainer_chemistry.dataset.parsers.DataFrameParser |
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chainer_chemistry.dataset.parsers.SmilesParser |
Preprocessors¶
Base preprocessors¶
chainer_chemistry.dataset.preprocessors.BasePreprocessor |
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chainer_chemistry.dataset.preprocessors.MolPreprocessor |
Concrete preprocessors¶
chainer_chemistry.dataset.preprocessors.AtomicNumberPreprocessor |
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chainer_chemistry.dataset.preprocessors.ECFPPreprocessor |
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chainer_chemistry.dataset.preprocessors.GGNNPreprocessor |
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chainer_chemistry.dataset.preprocessors.NFPPreprocessor |
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chainer_chemistry.dataset.preprocessors.SchNetPreprocessor |
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chainer_chemistry.dataset.preprocessors.WeaveNetPreprocessor |
Utilities¶
chainer_chemistry.dataset.preprocessors.MolFeatureExtractionError |
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chainer_chemistry.dataset.preprocessors.type_check_num_atoms |
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chainer_chemistry.dataset.preprocessors.construct_atomic_number_array |
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chainer_chemistry.dataset.preprocessors.construct_adj_matrix |
Splitters¶
chainer_chemistry.dataset.splitters.RandomSplitter |
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chainer_chemistry.dataset.splitters.StratifiedSplitter |
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chainer_chemistry.dataset.splitters.ScaffoldSplitter |