ChemicalX¶
Contents
Data Structures and Loaders¶
Datasets and utilities.
Classes¶
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Generator to create batches of drug pairs efficiently. |
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Context feature set for biological/chemical context feature vectors. |
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Drug feature set for compounds. |
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A data class to store a labeled drug pair batch. |
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Labeled triples for drug pair scoring. |
A generic dataset. |
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A dataset loader for remote data. |
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A dataset loader that processes and caches data locally. |
A dataset loader for Drugbank DDI. |
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A dataset loader for a sample of TWOSIDES. |
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A dataset loader for DrugComb. |
A dataset loader for DrugCombDB. |
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A large-scale oncology screen of drug-drug synergy from [oneil2016]. |
Pair Scoring Models¶
Models for ChemicalX.
Classes¶
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The base class for ChemicalX models. |
The base class for unimplemented ChemicalX models. |
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An implementation of the CASTER model from [huang2020]. |
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An implementation of the DeepDDI model from [ryu2018]. |
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An implementation of the DeepDDS model from [wang2021]. |
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An implementation of the DeepDrug model from [cao2020]. |
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An implementation of the DeepSynergy model from [preuer2018]. |
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An implementation of the EPGCN-DS model from [sun2020]. |
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An implementation of the GCN-BMP model from [chen2020]. |
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An implementation of the MatchMaker model from [kuru2021]. |
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An implementation of the MHCADDI model from [deac2019]. |
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An implementation of the MR-GNN model from [xu2019]. |
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An implementation of the SSI-DDI model from [nyamabo2021]. |