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notebook
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Albericvgn authored May 29, 2024
1 parent 6720e60 commit fd329db
Showing 1 changed file with 12 additions and 12 deletions.
24 changes: 12 additions & 12 deletions notebooks/notebook.ipynb
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"id": "61e210d6-9a2d-4715-a971-311110f1ce03",
"metadata": {},
"source": [
"1. get_smiles_from_name(name):\n",
"# 1. get_smiles_from_name(name):\n",
"\n",
"Purpose:\n",
"\n",
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"id": "11a86a28-e358-4754-9a39-64609c30a9d2",
"metadata": {},
"source": [
"2. count_atoms(smiles):\n",
"# 2. count_atoms(smiles):\n",
"\n",
"Purpose: \n",
"\n",
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"id": "ebc7322a-1693-4280-87ed-0ea562ff7d1f",
"metadata": {},
"source": [
"3.solve_ilp(A):\n",
"# 3.solve_ilp(A):\n",
"\n",
"Purpose:\n",
"\n",
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"id": "21589719-ce84-4150-a82c-2748e010c8e3",
"metadata": {},
"source": [
"4.get_molecular_formula(smiles):\n",
"# 4.get_molecular_formula(smiles):\n",
"\n",
"Purpose: \n",
"\n",
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"id": "4bab4555-7e20-44cf-9816-b9dcd7209286",
"metadata": {},
"source": [
"5.balance_chemical_equation(reactant_smiles, product_smiles):\n",
"# 5.balance_chemical_equation(reactant_smiles, product_smiles):\n",
"\n",
"Purpose: \n",
"\n",
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"id": "a74a06c7-2ee8-4be8-af5a-ce6414af317d",
"metadata": {},
"source": [
"6. setup_matrix(elements, compounds)\n",
"# 6. setup_matrix(elements, compounds)\n",
"\n",
"Purpose:\n",
" \n",
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"id": "dd225842-caff-4ded-ab0d-7d313c6b17bb",
"metadata": {},
"source": [
"7. display_reaction(reactants, products)\n",
"# 7. display_reaction(reactants, products)\n",
"\n",
"Purpose:\n",
" \n",
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"id": "3165ea77-1b84-4f8d-96c2-a0191803ed9e",
"metadata": {},
"source": [
"9. create_reaction_string(reactants, products)\n",
"# 8. create_reaction_string(reactants, products)\n",
"\n",
"Purpose:\n",
" \n",
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"id": "91e1e1a6-f802-4bf7-8f13-8caaad2f03a3",
"metadata": {},
"source": [
"9. display_svg(svg)\n",
"# 9. display_svg(svg)\n",
"\n",
"Purpose: \n",
" \n",
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"id": "69babbe5-68df-4876-8513-fdd08e5135dc",
"metadata": {},
"source": [
"10. compound_state\n",
"# 10. compound_state\n",
"\n",
"Purpose: \n",
" \n",
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"id": "cfb82b0e-c8af-4034-be31-bfee5614cd9a",
"metadata": {},
"source": [
"11. enthalpy\n",
"# 11. enthalpy\n",
"\n",
"Purpose: \n",
"\n",
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"id": "2697a156-d4ca-4168-a3c1-6e7263e13153",
"metadata": {},
"source": [
"12. entropy\n",
"# 12. entropy\n",
"\n",
"Purpose: \n",
" \n",
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