Chemical formula parser
Project description
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}
- example:
- Handles fractional stoichiometry.
- example:
"C1.5O3"
returns{"C":1.5, "O":3.0}
- example:
"H2e-1O1e-1"
returns{"H":0.2, "O":0.1}
- example:
- Handles groups with parentheses.
- example:
"(CH3)2(CH2)4"
returns{"C":6.0, "H":14.0}
- example:
- New in 2024: Chemparse now handles nested paretheses!
- example:
"((CH3)2)3"
returns{'C': 6, 'H': 18}
- example:
- 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}
- example:
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!
Project details
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