GitHub pull requests Build Status Code Coverage Code Quality Documentation Status Updates for Dependencies PyPi VERSION

Chemical Formula

A package for handling a chemical formula: parsing text formulae, producing standard text formats, and other useful utilities.

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.

Project links

Key dates

PyPI data
Data sourced directly from PyPI's database.
  • Released:
Latest release

1 maintainer

PyPI data
Data sourced directly from PyPI's database.
Avatar for seamm from gravatar.com seamm

Credits

Author: Paul Saxe

License

BSD License (BSD-3-Clause)

Tags

chemical_formula

Classifiers

Report project as malware

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

chemical_formula-2021.7.26.tar.gz (46.1 kB view details)

Uploaded Source

Built Distributions

If you're not sure about the file name format, learn more about wheel file names.

chemical_formula-2021.7.26-py3.9.egg (15.9 kB view details)

Uploaded Egg

chemical_formula-2021.7.26-py2.py3-none-any.whl (18.1 kB view details)

Uploaded Python 2Python 3

File details

Details for the file chemical_formula-2021.7.26.tar.gz.

File metadata

  • Download URL: chemical_formula-2021.7.26.tar.gz
  • Upload date:
  • Size: 46.1 kB
  • Tags: Source
  • Uploaded using 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

File hashes

Hashes for chemical_formula-2021.7.26.tar.gz
Algorithm Hash digest
SHA256 0e8718fc26ebcc78d633bad2ffc94bfaf28beae14f81bf73baf9c6d1da4797a6
MD5 3d507136506ed069d597fe4106a8a931
BLAKE2b-256 eec0a07be665494ca0bae7105396186b8b2e2fa564eb7f02401036840e389055

See more details on using hashes here.

File details

Details for the file chemical_formula-2021.7.26-py3.9.egg.

File metadata

  • Download URL: chemical_formula-2021.7.26-py3.9.egg
  • Upload date:
  • Size: 15.9 kB
  • Tags: Egg
  • Uploaded using 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

File hashes

Hashes for chemical_formula-2021.7.26-py3.9.egg
Algorithm Hash digest
SHA256 36f650a0fac1204557609b2f7f64449eadc7dc85c543dd15f20ae5f5b92a32fd
MD5 c0e2422df2937635aaa0175c2b101cef
BLAKE2b-256 a45d30f7f8c761866717ab5a8ab4e37af300c19a6e6a29c6b6c6d09d382faa42

See more details on using hashes here.

File details

Details for the file chemical_formula-2021.7.26-py2.py3-none-any.whl.

File metadata

  • Download URL: chemical_formula-2021.7.26-py2.py3-none-any.whl
  • Upload date:
  • Size: 18.1 kB
  • Tags: Python 2, Python 3
  • Uploaded using 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

File hashes

Hashes for chemical_formula-2021.7.26-py2.py3-none-any.whl
Algorithm Hash digest
SHA256 d91c96d8ef5ee8eaebc1e55e8609052a779d10356eea176ed5399226a6913530
MD5 d9247ab29f33e9f2052fbefc6e516e43
BLAKE2b-256 8d9710523b95d714685fba00cdec5a17ac9ccfa3ac116e7666ff5b41a5dfa125

See more details on using hashes here.

Release history Release notifications | RSS feed

This release

2021.7.26 This release

3 files

Supported by

AWS Cloud computing and Security Sponsor Datadog Monitoring Depot Continuous Integration Fastly CDN Google Download Analytics Sentry Error logging StatusPage Status page