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37 lines
1.3 KiB
37 lines
1.3 KiB
1 year ago
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import random
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# Generate a random molecule name
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molecule_name = "CHEMDOOD" + str(random.randint(0, 99999999999)).zfill(11)
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# Generate random atom positions and types
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atoms = []
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for _ in range(14):
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x = round(random.uniform(-2, 2), 4)
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y = round(random.uniform(-2, 2), 4)
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z = round(random.uniform(-2, 2), 4)
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atom_type = random.choice(["O", "C", "N"])
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atoms.append((x, y, z, atom_type))
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# Generate random bond connections
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bonds = []
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for i in range(1, 15):
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num_bonds = random.randint(0, 3)
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connected_atoms = random.sample(range(1, 15), num_bonds)
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for atom in connected_atoms:
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bond_type = random.choice([1, 2])
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if (atom, i, bond_type) not in bonds and (i, atom, bond_type) not in bonds:
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bonds.append((i, atom, bond_type))
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# Generate the final molecule representation
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molecule = f"Molecule Name\n {molecule_name} 0 0.00000 0.00000 0\n[Insert Comment Here]\n 14 15 0 0 0 0 0 0 0 0 1 V2000\n"
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for i, atom in enumerate(atoms, start=1):
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x, y, z, atom_type = atom
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molecule += f" {x:8.4f} {y:8.4f} {z:8.4f} {atom_type} 0 0 0 1 0 0 0 0 0 0 0 0\n"
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for bond in bonds:
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atom1, atom2, bond_type = bond
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molecule += f" {atom1:3d} {atom2:3d} {bond_type} 0 0 0 0\n"
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molecule += "M END\n> <DATE>\n07-08-2009\n"
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# Print the generated molecule
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print(molecule)
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