alchemical-analysis | open tool implementing some recommended practices
kandi X-RAY | alchemical-analysis Summary
kandi X-RAY | alchemical-analysis Summary
alchemical-analysis is a Python library. alchemical-analysis has no bugs, it has no vulnerabilities, it has build file available, it has a Permissive License and it has low support. You can download it from GitHub.
Analyze alchemical free energy calculations conducted in GROMACS, AMBER or SIRE using recommended best practices from Klimovich et al., JCAMD 29:397-411 (2015). This tool handles analysis via a slate of free energy methods, including BAR, MBAR, TI, and the Zwanzig relationship (exponential averaging) among others, and provides a good deal of analysis of computed free energies and convergence in order to help you assess the quality of your results. If you have problems with this tool, please use the github issue tracker. Alchemical Analysis is research software. If you make use of it in work which you publish, please cite it. The BibTex reference is.
Analyze alchemical free energy calculations conducted in GROMACS, AMBER or SIRE using recommended best practices from Klimovich et al., JCAMD 29:397-411 (2015). This tool handles analysis via a slate of free energy methods, including BAR, MBAR, TI, and the Zwanzig relationship (exponential averaging) among others, and provides a good deal of analysis of computed free energies and convergence in order to help you assess the quality of your results. If you have problems with this tool, please use the github issue tracker. Alchemical Analysis is research software. If you make use of it in work which you publish, please cite it. The BibTex reference is.
Support
Quality
Security
License
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Support
alchemical-analysis has a low active ecosystem.
It has 57 star(s) with 46 fork(s). There are 25 watchers for this library.
It had no major release in the last 12 months.
There are 23 open issues and 53 have been closed. On average issues are closed in 138 days. There are 5 open pull requests and 0 closed requests.
It has a neutral sentiment in the developer community.
The latest version of alchemical-analysis is v1.0.1
Quality
alchemical-analysis has 0 bugs and 0 code smells.
Security
alchemical-analysis has no vulnerabilities reported, and its dependent libraries have no vulnerabilities reported.
alchemical-analysis code analysis shows 0 unresolved vulnerabilities.
There are 0 security hotspots that need review.
License
alchemical-analysis 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
alchemical-analysis releases are available to install and integrate.
Build file is available. You can build the component from source.
Installation instructions are not available. Examples and code snippets are available.
alchemical-analysis saves you 606 person hours of effort in developing the same functionality from scratch.
It has 1412 lines of code, 56 functions and 8 files.
It has high code complexity. Code complexity directly impacts maintainability of the code.
Top functions reviewed by kandi - BETA
kandi has reviewed alchemical-analysis and discovered the below as its top functions. This is intended to give you an instant insight into alchemical-analysis implemented functionality, and help decide if they suit your requirements.
- Reads all of the files in a directory
- Print the correlation coefficients
- Extract a section
- Extrapolate extrapolation
- Return a list of MBAR - LD lambda values
- Skip the specified number of lines
- Return the next line
- Returns True if the file is after a regular expression
- Pre generator
- Return True if any of the elements in sequence are None
Get all kandi verified functions for this library.
alchemical-analysis Key Features
No Key Features are available at this moment for alchemical-analysis.
alchemical-analysis Examples and Code Snippets
Copy
@article{Klimovich:2015er,
author = {Klimovich, Pavel V and Shirts, Michael R and Mobley, David L},
title = {Guidelines for the analysis of free energy calculations},
journal = {J Comput Aided Mol Des},
year = {2015},
volume = {29},
number = {5},
pag
Community Discussions
No Community Discussions are available at this moment for alchemical-analysis.Refer to stack overflow page for discussions.
Community Discussions, Code Snippets contain sources that include Stack Exchange Network
Vulnerabilities
No vulnerabilities reported
Install alchemical-analysis
You can download it from GitHub.
You can use alchemical-analysis 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.
You can use alchemical-analysis 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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