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Update README.md
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README.md
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@@ -27,6 +27,17 @@ Binary classification. Given a drug SMILES string, predict CYP3A4 inhibition.
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## Dataset statistics
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Total: 12,328 drugs
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## Dataset split
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Random split on 70% training, 10% validation, and 20% testing
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## Dataset statistics
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Total: 12,328 drugs
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## Pre-requisites
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Install the following packages
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```
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pip install PyTDC
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pip install DeepPurpose
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pip install git+https://github.com/bp-kelley/descriptastorus
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pip install dgl torch torchvision
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```
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You can also reference the colab notebook [here](https://colab.research.google.com/drive/1CL92SOCBS-eYDL99w8tjSNIG_ySXzMrG?usp=sharing)
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## Dataset split
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Random split on 70% training, 10% validation, and 20% testing
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