A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism

These details have not been verified by PyPI

Project links

Homepage

Development Status
- 3 - Alpha
License
- OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)
Operating System
- OS Independent
Programming Language
- Cython
- Python :: 3

Project description

PypKa

A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism

Dependencies

libgfortran4
gawk
pytest
numpy
psutil

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

Documentation

Documentation can be found here. (Under development)

Installation

pip3 install pypka

apt install gawk gcc gfortran libgfortran4

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.

Project details

These details have not been verified by PyPI

Project links

Homepage

Development Status
- 3 - Alpha
License
- OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)
Operating System
- OS Independent
Programming Language
- Cython
- Python :: 3

Release history Release notifications | RSS feed

2.10.0

Dec 1, 2022

2.9.5

Oct 5, 2022

2.9.4

Aug 23, 2022

2.9.3

Aug 16, 2022

2.9.2

Jul 12, 2022

2.9.1

Jul 11, 2022

2.9.0

Jun 29, 2022

2.7.2

Jan 20, 2022

2.7.1

Jan 19, 2022

2.7.0

Jan 18, 2022

2.6.1

Dec 28, 2021

2.6.0

Oct 4, 2021

2.5.0

Sep 30, 2021

2.4.1

Sep 26, 2021

2.4.0

Sep 24, 2021

2.3.2

Aug 6, 2021

2.3.0

Jul 9, 2021

2.2.0

Jun 30, 2021

2.1.1

Apr 1, 2021

2.1.0

Mar 5, 2021

1.4.9

Feb 15, 2021

1.4.8

Feb 15, 2021

1.4.7

Feb 11, 2021

1.4.6

Feb 10, 2021

1.4.5

Feb 2, 2021

1.4.4

Jan 19, 2021

1.4.3

Jan 5, 2021

1.4.2

Jan 5, 2021

1.4.1

Jan 5, 2021

1.4.0

Jan 5, 2021

1.3.7

Jan 5, 2021

1.3.5

Dec 15, 2020

1.3.4

Dec 14, 2020

1.3.3

Dec 7, 2020

1.3.2

Dec 5, 2020

1.3.0

Jun 23, 2020

This version

1.2.0

May 26, 2020

1.1.0

Mar 2, 2020

1.0.0

Jan 15, 2020

0.0.14

Nov 8, 2019

0.0.13

Nov 4, 2019

0.0.12

Oct 8, 2019

0.0.11

Oct 3, 2019

0.0.10

Oct 2, 2019

0.0.9

Oct 2, 2019

0.0.8

Sep 9, 2019

0.0.7

Sep 3, 2019

0.0.6

Aug 30, 2019

0.0.5

Aug 14, 2019

0.0.4

Aug 13, 2019

0.0.3

Jul 29, 2019

0.0.2

Jul 19, 2019

0.0.1

Jul 19, 2019

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