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Search results for python molecular graphs
molecular-graphs
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python
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3 search results found
Xyz2graph
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58
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
Himp Gnn
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53
Hierarchical Inter-Message Passing for Learning on Molecular Graphs
Molgraph
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34
Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.
Moflow
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13
MoFlow: an invertible flow model for generating molecular graphs
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