Chemical Formula
A package for handling a chemical formula: parsing text formulae, producing standard text formats, and other useful utilities.
Free software: Lesser GPL (LGPL)
Documentation: https://chemical-formula.readthedocs.io.
Features
Accepts with a SMILES string directly or from a variable.
The generated structure can optionally be optimized using one of several forcefields.
Acknowledgements
This package was created with Cookiecutter and the molssi-seamm/cookiecutter-seamm-plugin project template.
Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award ACI-1547580
History
0.1.0 (2017-12-07)
First release on PyPI.
1 maintainer
Release files for chemical-formula 2021.7.26
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| chemical_formula-2021.7.26.tar.gz | 46.1 kB | Details |
Built distributions (wheels)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| chemical_formula-2021.7.26-py3.9.egg | Legacy Egg format | - | - | Details |
| chemical_formula-2021.7.26-py2.py3-none-any.whl | Python 2, Python 3 | none | any | Details |
Total release size: 80.1 kB
Release files / chemical_formula-2021.7.26.tar.gz
| Download URL | chemical_formula-2021.7.26.tar.gz |
|---|---|
| Size | 46.1 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/3.4.1 importlib_metadata/4.0.1 pkginfo/1.7.0 requests/2.25.1 requests-toolbelt/0.9.1 tqdm/4.60.0 CPython/3.9.4
|
Release files / chemical_formula-2021.7.26-py3.9.egg
| Download URL | chemical_formula-2021.7.26-py3.9.egg |
|---|---|
| Size | 15.9 kB |
| Tags | Egg |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/3.4.1 importlib_metadata/4.0.1 pkginfo/1.7.0 requests/2.25.1 requests-toolbelt/0.9.1 tqdm/4.60.0 CPython/3.9.4
|
Release files / chemical_formula-2021.7.26-py2.py3-none-any.whl
| Download URL | chemical_formula-2021.7.26-py2.py3-none-any.whl |
|---|---|
| Size | 18.1 kB |
| Tags | Python 2 Python 3 |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/3.4.1 importlib_metadata/4.0.1 pkginfo/1.7.0 requests/2.25.1 requests-toolbelt/0.9.1 tqdm/4.60.0 CPython/3.9.4
|
