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Description:

pymoleculeparser 0.1.0

pymolecule-parser: A parser for a molecule formula that supports nested brackets

Installation
pip install pymolecule-parser

Usage

pymolecule_parser.parse returns a dictionary of atoms and their numbers. (type: dict[str, int])

from pymolecule_parser import parse

dict_1 = parse("H2O") # {'H': 2, 'O': 1}
dict_2 = parse("3H2O") # {'H': 6, 'O': 3}
dict_3 = parse("H2O2(OH)2") # {'H': 4, 'O': 4}
dict_4 = parse("[Co(NH3)6]Cl3") # {'Co': 1, 'N': 6, 'H': 18, 'Cl': 3}

Options

strict_mode

If strict_mode is True, the parser expects all atoms in the argument to be from hydrogen (H) to oganeson (Og), otherwise raises an exception
If strict_mode is False, the parser parses arguments even if they are not existing atoms if they satisfy the rules for writing atoms (first letter is uppercase, subsequent letters are lowercase)
Default: False (non-strict mode)

If you want to use strict mode, please use the following code.
from pymolecule_parser import parse

dict_1 = parse("H2O", strict_mode=True) # {'H': 2, 'O': 1}

Limitations
The following notations are not supported.

Ion notations

For example, [Cu(NH3)4]2+ is not supported. Use Cu(NH3)4 instead.

middle dot ·

For example, CuSO4·5H2O is not supported. Use CuSO4(H2O)5 instead.

License
Apache License 2.0
Author
Kohei Noda