Search Results for "cheminformatics"
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Showing 3 open source projects for "cheminformatics"
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DGL
Python package built to ease deep learning on graph
...Scale to giant graphs via multi-GPU acceleration and distributed training infrastructure. DGL empowers a variety of domain-specific projects including DGL-KE for learning large-scale knowledge graph embeddings, DGL-LifeSci for bioinformatics and cheminformatics, and many others. We are keen to bringing graphs closer to deep learning researchers. We want to make it easy to implement graph neural networks model family. We also want to make the combination of graph based modules and tensor based modules (PyTorch or MXNet) as smooth as possible. DGL provides a powerful graph object that can reside on either CPU or GPU. ... -
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The Chemistry Development Kit (CDK) is a scientific, LGPL-ed library for bio- and cheminformatics and computational chemistry written in Java. The main home page of the CDK is now at: http://cdk.github.io
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JOELib/JOELib2 is a cheminformatics library which supports SMARTS substructure search, descriptor calculation, processing/filtering pipes, conversion of file formats, 100% pure Java, and interfaces to external programs (e.g. Ghemical) are available.
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