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Results tagged with python
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Questions about or related to Matter Modeling with Python or Python's relationship to Matter Modeling.
4 votes
1 answer
669 views
Pymatgen structure to rdkit molecule
Context I am trying to convert a pymatgen bonded structure, such as one generated by CrystalNN to an rdkit molecule. So I obtain the pymatgen bonded structure with CrystalNN() as shown below: from pym …
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