SEING is a C/C++ package for fingerprint calculations suitable for machine learning studies of molecular systems.
Project description
SEING was developed in the Clancy Group (https://clancygroup.wse.jhu.edu/). Fingerprints (in this context) are numerical representations of chemical environments designed to be invariant under property-perseving operations such as permutation of atoms of the same nature, geometric rotation, etc. For more information on fingerprints in general and the ones currently implemented in SEING, please see the official documentation and user-guide.
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
pyseing-0.1.3.tar.gz
(26.7 kB
view details)
File details
Details for the file pyseing-0.1.3.tar.gz.
File metadata
- Download URL: pyseing-0.1.3.tar.gz
- Upload date:
- Size: 26.7 kB
- Tags: Source
- Uploaded using Trusted Publishing? No
- Uploaded via: twine/3.8.0 pkginfo/1.8.2 readme-renderer/33.0 requests/2.27.1 requests-toolbelt/0.9.1 urllib3/1.26.8 tqdm/4.62.3 importlib-metadata/4.8.2 keyring/23.4.0 rfc3986/2.0.0 colorama/0.4.4 CPython/3.8.8
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
02a8e1b7b5fb3d19880cb5f6aad4070510f990fdc0247f01dc89693109348cb0
|
|
| MD5 |
58b2e9486725db5d8c04c87c963eb72b
|
|
| BLAKE2b-256 |
47f9f5b5abd3d36c3a328f61d5d8e63748f0965c19e1a481e5136efe6b1dbe74
|
