You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
37 lines
1.3 KiB
37 lines
1.3 KiB
2 years ago
|
import random
|
||
|
|
|
||
|
|
# Generate a random molecule name
|
||
|
|
molecule_name = "CHEMDOOD" + str(random.randint(0, 99999999999)).zfill(11)
|
||
|
|
|
||
|
|
# Generate random atom positions and types
|
||
|
|
atoms = []
|
||
|
|
for _ in range(14):
|
||
|
|
x = round(random.uniform(-2, 2), 4)
|
||
|
|
y = round(random.uniform(-2, 2), 4)
|
||
|
|
z = round(random.uniform(-2, 2), 4)
|
||
|
|
atom_type = random.choice(["O", "C", "N"])
|
||
|
|
atoms.append((x, y, z, atom_type))
|
||
|
|
|
||
|
|
# Generate random bond connections
|
||
|
|
bonds = []
|
||
|
|
for i in range(1, 15):
|
||
|
|
num_bonds = random.randint(0, 3)
|
||
|
|
connected_atoms = random.sample(range(1, 15), num_bonds)
|
||
|
|
for atom in connected_atoms:
|
||
|
|
bond_type = random.choice([1, 2])
|
||
|
|
if (atom, i, bond_type) not in bonds and (i, atom, bond_type) not in bonds:
|
||
|
|
bonds.append((i, atom, bond_type))
|
||
|
|
|
||
|
|
# Generate the final molecule representation
|
||
|
|
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"
|
||
|
|
for i, atom in enumerate(atoms, start=1):
|
||
|
|
x, y, z, atom_type = atom
|
||
|
|
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"
|
||
|
|
for bond in bonds:
|
||
|
|
atom1, atom2, bond_type = bond
|
||
|
|
molecule += f" {atom1:3d} {atom2:3d} {bond_type} 0 0 0 0\n"
|
||
|
|
molecule += "M END\n> <DATE>\n07-08-2009\n"
|
||
|
|
|
||
|
|
# Print the generated molecule
|
||
|
|
print(molecule)
|