chemparse 0.3.1

Chemical formula parser

chemparse

Authors: Grayson Boyer and Victor Ignatenko

A lightweight package for parsing chemical formula strings into python dictionaries.

Features

• Convert a chemical formula string into a python dictionary.
  • example: "CH4" returns {"C":1.0, "H":4.0}
• Handles fractional stoichiometry.
  • example: "C1.5O3" returns {"C":1.5, "O":3.0}
  • example: "H2e-1O1e-1" returns {"H":0.2, "O":0.1}
• Handles groups with parentheses.
  • example: "(CH3)2(CH2)4" returns {"C":6.0, "H":14.0}
• New in 2024: Chemparse now handles nested paretheses!
  • example: "((CH3)2)3" returns {'C': 6, 'H': 18}
• New in 2024: Chemparse now handles square brackets
  • example: "K4[Fe(SCN)6]" returns {'Fe': 1.0, 'K': 4.0, 'N': 6.0, 'S': 6.0, 'C': 6.0}

Installation

Install chemparse with pip:

$ pip install chemparse

Usage

Import chemparse in python and use the parse_formula function:

import chemparse

print(chemparse.parse_formula("C6H12O6"))

Contribute

Install python

Clone chemparse using git:
git clone https://github.com/gmboyer/chemparse.git

Go to the chemparse directory:
cd chemparse

Install requirements:
pip install -r requirements.txt

Now you are ready to contribute!