freenrgworkflows | automated processing of alchemical free energy calculations

by michellab Python Version: 1.2.0 License: No License

X-Ray Key Features Code Snippets Community Discussions Vulnerabilities Install Support

kandi X-RAY | freenrgworkflows Summary

freenrgworkflows is a Python library. freenrgworkflows has no bugs, it has no vulnerabilities, it has build file available and it has low support. You can install using 'pip install freenrgworkflows' or download it from GitHub, PyPI.

It is a python (3.5+) module for analysing alchemical free energy simulations based on a given pertubration map. The tool works well with SOMD output.

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Quality

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Support

freenrgworkflows has a low active ecosystem.

It has 5 star(s) with 5 fork(s). There are 9 watchers for this library.

It had no major release in the last 12 months.

There are 5 open issues and 11 have been closed. On average issues are closed in 185 days. There are no pull requests.

It has a neutral sentiment in the developer community.

The latest version of freenrgworkflows is 1.2.0

Quality

freenrgworkflows has no bugs reported.

Security

freenrgworkflows has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.

License

freenrgworkflows does not have a standard license declared.

Check the repository for any license declaration and review the terms closely.

Without a license, all rights are reserved, and you cannot use the library in your applications.

Reuse

freenrgworkflows releases are not available. You will need to build from source code and install.

Deployable package is available in PyPI.

Build file is available. You can build the component from source.

Installation instructions, examples and code snippets are available.

Top functions reviewed by kandi - BETA

kandi has reviewed freenrgworkflows and discovered the below as its top functions. This is intended to give you an instant insight into freenrgworkflows implemented functionality, and help decide if they suit your requirements.

Returns a dict containing the command - line tool
Build a ConfigParser from a given root
Get the project root directory
Get the list of versioned versions
Generate statistics
Calculate Pearson correlation coefficient
Calculates mean divergence between prediction and target
Calculate the confidence interval
Calculates the confidence interval based on the confidence interval
Returns free energy in kcalendar
Compute free energies
Add data to the graph
Synthesize a directed graph
Create a versioneer config file
Install versioneer
Plot the DGGs
Get the list of installed versions
Estimate confidence interval
Estimate the confidence interval
Compute the confidence interval
Populates the graph
Creates a networkx graph from a file
Scans the setup py and returns a boolean indicating if the version is missing
Write free energies
Compute the DAG from a file
Format free energies

Get all kandi verified functions for this library.

freenrgworkflows Key Features

No Key Features are available at this moment for freenrgworkflows.

freenrgworkflows Examples and Code Snippets

No Code Snippets are available at this moment for freenrgworkflows.

Community Discussions

No Community Discussions are available at this moment for freenrgworkflows.Refer to stack overflow page for discussions.

Community Discussions, Code Snippets contain sources that include Stack Exchange Network

Vulnerabilities

No vulnerabilities reported

Install freenrgworkflows

with pip: pip install freenrgworkflows.
To test the installation from the github repository you can use the pytest frame work by typing:. in the root directory, i.e. freenrgworkflows.
Networkanalysis provides both a simple API and a commandline tool in order to extract relative free energies from a large number of perturbations. The main script can be found in the bin directory and run in the following way:.

Support

For any new features, suggestions and bugs create an issue on GitHub. If you have any questions check and ask questions on community page Stack Overflow .

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