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| def read_molecule(reader): | |
| line=reader.readline() | |
| if not line: | |
| return None | |
| while not line.startswith('COMPND'): | |
| line=reader.readline() | |
| key, name = line.split() | |
| molecule=[name] | |
| line = reader.readline() | |
| while not line.startswith('END'): | |
| key, num, atom_type, x, y, z = line.split() | |
| molecule.append([atom_type, x, y, z]) | |
| line = reader.readline() | |
| return molecule | |
| def read_all_molecules(reader): | |
| result = [] | |
| reading=True | |
| while reading: | |
| molecule = read_molecule(reader) | |
| if molecule: | |
| result.append(molecule) | |
| else: | |
| reading=False | |
| return result | |
| if __name__ == '__main__': | |
| molecule_file = open('PDB.txt', 'r') | |
| molecules = read_all_molecules(molecule_file) | |
| print(molecules) |
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