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Showing 1 open source project for "de"
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DockStream
A Docking Wrapper to Enhance De Novo Molecular Design
...The flexilibity to specifiy a large variety of docking configurations allows tailored protocols for diverse end applications. DockStream can also parallelize docking across CPU cores, increasing throughput. DockStream is integrated with the de novo design platform, REINVENT, allowing one to incorporate docking into the generative process, thus providing the agent with 3D structural information.
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