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!
1 maintainer
Release files for chemparse 0.3.2
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| chemparse-0.3.2.tar.gz | 5.5 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| chemparse-0.3.2-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 11.4 kB
Release files / chemparse-0.3.2.tar.gz
| Download URL | chemparse-0.3.2.tar.gz |
|---|---|
| Size | 5.5 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
f46e24081f69c3bddd03447a1ab0370c286607c6b6c146b1647f6d57beb26c3d
|
|
BLAKE2b-256 checksum How to use checksums |
1f8281118c32a309408fcbcd5fc561d8f0ba0ab6f977dc4c87fb6b62e25e1d64
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.12
|
Release files / chemparse-0.3.2-py3-none-any.whl
| Download URL | chemparse-0.3.2-py3-none-any.whl |
|---|---|
| Size | 5.9 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
67169faa673f804a518fac32e3b2072ef8c0d8c9df557b2d4f385424a750d819
|
|
BLAKE2b-256 checksum How to use checksums |
28ccf0a932c8a9cd00ebdadd177c4dd312dd11771ea1856b2b86f57995e6e249
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/4.0.2 CPython/3.10.12
|
