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rdkit_api
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rdkit_api
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47 commits
Vaishnav14220
Simplify to HOMO orbital visualization using Hartree-Fock for faster computation
fb7d531
6 months ago
.gitattributes
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1.52 kB
initial commit
6 months ago
README.md
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6 months ago
app.py
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18.5 kB
Simplify to HOMO orbital visualization using Hartree-Fock for faster computation
6 months ago
force_rebuild.txt
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6 months ago
requirements.txt
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111 Bytes
Implement real quantum orbitals using PySCF - Natural Atomic Orbitals with DFT/B3LYP
6 months ago
