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Question: From XYZ → hydrogen-depleted heavy-atom covalent bonds only molecule in Maple

Question:From XYZ → hydrogen-depleted heavy-atom covalent bonds only molecule in Maple

vs140580 495 Quantum Chemistry Toolbox from RDMChem
quantum-chemistry
5 hours ago
0

I want to convert an XYZ file into a hydrogen-depleted heavy-atom molecule in Maple. Since XYZ has only coordinates, I’ll infer bonds by comparing inter-atomic distances to the sum of covalent radii ± tolerance, then remove hydrogens and output a heavy-atom molecule with only these bonds. What tolerances are sensible, and is there any built-in way in Maple to do this? Kind help with a maple code to do this.
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