PypKa
A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism DOI: 10.1021/acs.jcim.0c00718
@article{reis2020jcim,
author = {Reis, Pedro B. P. S. and Vila-Viçosa, Diogo and Rocchia, Walter and Machuqueiro, Miguel},
title = {PypKa: A Flexible Python Module for Poisson–Boltzmann-Based pKa Calculations},
journal = {Journal of Chemical Information and Modeling},
volume = {60},
number = {10},
pages = {4442-4448},
year = {2020},
doi = {10.1021/acs.jcim.0c00718}
}
Documentation
Documentation can be found here
Starting templates for the the API and CLI usage can be found here while a online notebook is hosted at Google Colab
Contributing
Contributions are encouraged, and they are greatly appreciated!
You can contribute in many ways:
- Report Bugs
- Fix Bugs
- Implement Features
- Write Documentation
- Submit Feedback
For more info check CONTRIBUTING
License
pypka is distributed under a LGPL-3.0, however delphi4py depends on DelPhi which is proprietary. To use DelPhi the user is required to download the DelPhi license here
Contacts
Please submit a github issue to report bugs and to request new features. Alternatively you may find the developer here. Please visit ou website for more information.
1 maintainer
Release files for pypka 2.10.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| pypka-2.10.0.tar.gz | 2.8 MB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| pypka-2.10.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 5.7 MB
Release files / pypka-2.10.0.tar.gz
| Download URL | pypka-2.10.0.tar.gz |
|---|---|
| Size | 2.8 MB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
a843478038d310cc6a07bf49e5a3f361273606a5bf35046524ea12d736e86b87
|
|
BLAKE2b-256 checksum How to use checksums |
53e4efadeffd5467cf3c5b3af8d1e9fe0accdb0b27950599203a901727491fa8
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
poetry/1.1.14 CPython/3.8.12 Linux/5.15.0-52-generic
|
Release files / pypka-2.10.0-py3-none-any.whl
| Download URL | pypka-2.10.0-py3-none-any.whl |
|---|---|
| Size | 2.9 MB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
551274ea9e646a12c9fbe963907e924bb15c6529cb69656f4315f5b1004faf0c
|
|
BLAKE2b-256 checksum How to use checksums |
8956f16fe094b5359e865ca623aeb09e5e66f10a1abcba64b2035d7959c03893
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
poetry/1.1.14 CPython/3.8.12 Linux/5.15.0-52-generic
|
