molecular-graphs topic
List
molecular-graphs repositories
moflow
119
Stars
38
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MoFlow: an invertible flow model for generating molecular graphs
xyz2graph
74
Stars
20
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Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
molgraph
46
Stars
6
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Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.
tgt
20
Stars
1
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Triplet Graph Transformer