SolvationAnalysis
Solvation analysis implements a robust, cohesive, and fast set of methods for analyzing the solvation structure of a liquid. It integrates with MDAnalysis to seamlessly calculate, query, and visualize solvation information.
Find documentation and tutorials on readthedocs.
Installing SolvationAnalysis
SolvationAnalysis is available on PyPI and conda-forge can be installed with pip or conda:
pip install solvation-analysis
# or
conda install -c conda-forge solvation_analysis
Solvation Analysis Summarized
Visualization
With just a few lines of code, solvation analysis can calculate detailed properties within and between solvent systems. A few examples are shown below.
Contributing
Contributions, both issues and PRs, are welcome. If you'd like to contribute, we ask that you follow the community guidelines outlined in the MDAnalysis Code of Conduct.
Solvation Analysis uses pre-commit for linting. Make sure to install the pre-commit hooks if you are working on a contribution.
Citation
This work is described in JOSS, please cite it if you make use of this package in published work.
Project based on the Computational Molecular Science Python Cookiecutter version 1.5.
1 maintainer
Metadata
1 maintainer
Release files for solvation-analysis 0.4.2
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | |
|---|---|---|---|---|
| solvation_analysis-0.4.2.tar.gz | 9.6 MB | Without provenance | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| solvation_analysis-0.4.2-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 19.3 MB
Release files / solvation_analysis-0.4.2.tar.gz
| Download URL | solvation_analysis-0.4.2.tar.gz |
|---|---|
| Size | 9.6 MB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
ffc557a526ba3984b7efc09087284c10307dce379a3c8ec24c131fa57087312a
|
|
BLAKE2b-256 checksum How to use checksums |
5c8d98b24a3b8f3a9e56efece99b684e60f2e68eeaf3863e6979208dbf1ccc26
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
uv/0.7.12
|
Release files / solvation_analysis-0.4.2-py3-none-any.whl
| Download URL | solvation_analysis-0.4.2-py3-none-any.whl |
|---|---|
| Size | 9.7 MB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
d7c95ac2b63ae8cd30271ce10c7ecb93fdf9738de3c83316c2787ff79102edf1
|
|
BLAKE2b-256 checksum How to use checksums |
d27da5e89618c338d577f64e8f60250fe60af4b74c4d84e5fb19711a78229de6
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
uv/0.7.12
|
Security for solvation-analysis 0.4.2
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
No provenance found
None of the files in this release were uploaded with provenance metadata.
A note on package security
PyPI is a repository for distributing packages, not a service for auditing them. While third-party security researchers and our staff do their best to detect and remove malicious packages, PyPI cannot guarantee the quality, security or suitability of any given package.
To learn more about protecting yourself from malicious actors, visit our package security documentation.
