covid-moonshot | input files associated with docking and free energy

by FoldingAtHome Python Version: 0.3.0 License: MIT

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

kandi X-RAY | covid-moonshot Summary

covid-moonshot is a Python library. covid-moonshot has no bugs, it has no vulnerabilities, it has a Permissive License and it has low support. However covid-moonshot build file is not available. You can download it from GitHub.

This repository contains all the scripts and output for docking and free energy calculations of COVID Moonshot submissions run on Folding@home.

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Quality

Security

License

Reuse

Support

covid-moonshot has a low active ecosystem.

It has 56 star(s) with 6 fork(s). There are 12 watchers for this library.

It had no major release in the last 12 months.

There are 3 open issues and 2 have been closed. On average issues are closed in 22 days. There are 1 open pull requests and 0 closed requests.

It has a neutral sentiment in the developer community.

The latest version of covid-moonshot is 0.3.0

Quality

covid-moonshot has no bugs reported.

Security

covid-moonshot has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.

License

covid-moonshot is licensed under the MIT License. This license is Permissive.

Permissive licenses have the least restrictions, and you can use them in most projects.

Reuse

covid-moonshot releases are available to install and integrate.

covid-moonshot has no build file. You will be need to create the build yourself to build the component from source.

Top functions reviewed by kandi - BETA

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

Prepare a simulation
Returns the covalent atom of a molecule
Searches for the specified warhead atom
Extract series from molecule
Generate restricted conformers
Generate restrictioners for given receptor
Get the core of a reference molecule
Calculates the number of branches for a given lig_mol
Run relative perturbation
Dock a molecule to a given list of receptor structures
Convert a molecule to a receptor
Dynamically dock a receptor
Generates a greedy set of subsets
Generate a list of pose objects for a given receptor
Load a list of molecules from a file
Dock a molecule
Calculate the AUC
Compute ROC curve
Load a reference molecule
Add a direction to the master
Loads a list of molecules from a file
Read the receptor from a fragment
Annotate an assay data file with assay data
Load a JSON file
Compute the ROC curve
Extract compound ID from microstate
Dump a molecule from a file
Reads the original smiles from a file

Get all kandi verified functions for this library.

covid-moonshot Key Features

No Key Features are available at this moment for covid-moonshot.

covid-moonshot Examples and Code Snippets

No Code Snippets are available at this moment for covid-moonshot.

Community Discussions

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

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

Vulnerabilities

No vulnerabilities reported

Install covid-moonshot

You can download it from GitHub.
You can use covid-moonshot like any standard Python library. You will need to make sure that you have a development environment consisting of a Python distribution including header files, a compiler, pip, and git installed. Make sure that your pip, setuptools, and wheel are up to date. When using pip it is generally recommended to install packages in a virtual environment to avoid changes to the system.

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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