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This repository was archived by the owner on Mar 16, 2023. It is now read-only.
Copy file name to clipboardExpand all lines: README.md
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@@ -20,10 +20,10 @@ This repository is meant to store `Jupyter Notebook` tutorials and documentation
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Note, that the `CCDC` package, the `OpenEye` toolkit and `Schrodinger`'s tools require you to obtain the respective software from those vendors.
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## Using DockStream with REINVENT
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DockStream provides a flexible implemenation of molecular docking as a scoring function component in REINVENT. The generative agent is able to gradually
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generate compounds that satisfy the DockStream component, i.e, achieve favourable docking scores.
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A [tutorial notebook](https://github.com/MolecularAI/ReinventCommunity) is provided.
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## Using DockStream in REINVENT
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DockStream provides a flexible implementation of molecular docking as a scoring function component in REINVENT. The generative
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agent is able to gradually generate compounds that satisfy the DockStream component, i.e, achieve favourable docking scores.
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A [tutorial notebook](https://github.com/MolecularAI/ReinventCommunity/blob/master/notebooks/Reinforcement_Learning_Demo_DockStream.ipynb) is provided.
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## Requirements
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A Conda environment is provided: `DockStreamCommunity` via `environment.yml` to execute the `Jupyter Notebook` tutorials.
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