Showing 3 open source projects for "molecular"

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  • 1
    Spektral

    Spektral

    Graph Neural Networks with Keras and Tensorflow 2

    ...The main goal of this project is to provide a simple but flexible framework for creating graph neural networks (GNNs). You can use Spektral for classifying the users of a social network, predicting molecular properties, generating new graphs with GANs, clustering nodes, predicting links, and any other task where data is described by graphs. Spektral implements some of the most popular layers for graph deep learning. Spektral also includes lots of utilities for representing, manipulating, and transforming graphs in your graph deep learning projects. ...
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  • 2
    DockStream

    DockStream

    A Docking Wrapper to Enhance De Novo Molecular Design

    DockStream is a docking wrapper providing access to a collection of ligand embedders and docking backends. Docking execution and post hoc analysis can be automated via the benchmarking and analysis workflow. 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...
    Downloads: 0 This Week
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  • 3
    DArmstadt MAgnetic Resonance Instrument Software
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