/tools/xyz2graph
xyz2graph
zotko/xyz2graph
86 stars23 forksPythonAdded February 4, 2026
summary
xyz2graph is a Python package that converts XYZ molecular files into interactive 3D visualizations and NetworkX graphs. It allows users to analyze molecular structures and visualize them effectively.
description
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
topics
molecular-graphchemistrymoleculechemoinformaticsxyz-filesxyz-readeratomic-coordinatesplotly3d-plotnetworkxmolecule-visualizationchemical-structurescomputational-chemistrydata-visualizationmolecular-modelingscientific-computing
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