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{'S': 6.0, 'K': 4.0, 'N': 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
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
chemparse-0.3.0.tar.gz
(5.5 kB
view hashes)
Built Distribution
Close
Hashes for chemparse-0.3.0-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 02b0b2313a3df4d9cecffdaddb8114738391eea4c8bd201c87c867c1c76fd48f |
|
MD5 | 258071c35c434afb3c6e92880548e00d |
|
BLAKE2b-256 | 59d9cfce42b30e8f264244c6e71cfa8dc043131002e99b287310de2000d5d55d |