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rusty1s
himp-gnn rusty1s
5
73
unknown
5
Hierarchical Inter-Message Passing for Learning on Molecular Graphs
pytorch graph-pooling junction-tree molecular-graph graph-neural-networks geometric-deep-learning
Created 2020-06-22
13 commits to master branch, last one 2 years ago
zotko
xyz2graph zotko
19
72
mit
1
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
xyz atom plotly python 3d-plot molecule networkx chemistry xyz-files xyz-reader visualization adjacency-list covalent-radii molecular-graph adjacency-matrix chemoinformatics jupyter-notebook molecular-graphs atomic-coordinates molecule-visualization
Created 2018-08-11
53 commits to master branch, last one about a year ago