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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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