kinetics

Python package for modelling enzyme reactions using Monte carlo sampling from parameter distributions

https://github.com/willfinnigan/kinetics

Science Score: 39.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • CITATION.cff file
  • codemeta.json file
    Found codemeta.json file
  • .zenodo.json file
    Found .zenodo.json file
  • DOI references
    Found 2 DOI reference(s) in README
  • Academic publication links
  • Committers with academic emails
  • Institutional organization owner
  • JOSS paper metadata
  • Scientific vocabulary similarity
    Low similarity (11.0%) to scientific vocabulary

Keywords

biocatalysis enzyme modelling reactions
Last synced: 6 months ago · JSON representation

Repository

Python package for modelling enzyme reactions using Monte carlo sampling from parameter distributions

Basic Info
  • Host: GitHub
  • Owner: willfinnigan
  • License: mit
  • Language: Python
  • Default Branch: master
  • Homepage:
  • Size: 11.4 MB
Statistics
  • Stars: 31
  • Watchers: 1
  • Forks: 6
  • Open Issues: 4
  • Releases: 18
Topics
biocatalysis enzyme modelling reactions
Created about 8 years ago · Last pushed 7 months ago
Metadata Files
Readme License

README.md

kinetics

Documentation Status

kinetics is a package for modelling reactions using ordinary differential equations. It's primarily aimed at modelling enzyme reactions, although can be used for other purposes.

See the Documentation for more information.

kinetics uses scipy.integrate.odeint to solve ordinary differential equations, but extends upon this to allow the use of parameter distributions rather than single parameter values. This allows error to be incorporated into the modelling.

kinetics uses scipy's probability distributions, with a large number of distributions to choose from. Typically uniform, normal, log-uniform or log-normal distributions are used.

Documentation: ReadTheDocs

Github: kinetics

Requirements: NumPy, SciPy, matplotlib, tqdm, pandas, SALib, seaborn, and deap.

Installation: pip install kinetics

Citation: Finnigan, W., Cutlan, R., Snajdrova, R., Adams, J., Littlechild, J. and Harmer, N. (2019), Engineering a seven enzyme biotransformation using mathematical modelling and characterized enzyme parts. ChemCatChem.

Graphical Abstract

Features

  • Construct systems of ODEs simply by selecting suitable rate equations and naming parameters and species
  • Use either simple parameter values or probability distributions
  • Run sensitivity analysis using SALib
  • Easily plot model runs using predefined plotting functions
  • Optimisation using genetic algorithm using DEAP (coming soon)

Owner

  • Name: William Finnigan
  • Login: willfinnigan
  • Kind: user
  • Location: Manchester

GitHub Events

Total
  • Create event: 5
  • Release event: 1
  • Issues event: 1
  • Watch event: 4
  • Delete event: 3
  • Push event: 16
  • Pull request event: 2
Last Year
  • Create event: 5
  • Release event: 1
  • Issues event: 1
  • Watch event: 4
  • Delete event: 3
  • Push event: 16
  • Pull request event: 2

Committers

Last synced: over 2 years ago

All Time
  • Total Commits: 235
  • Total Committers: 1
  • Avg Commits per committer: 235.0
  • Development Distribution Score (DDS): 0.0
Past Year
  • Commits: 0
  • Committers: 0
  • Avg Commits per committer: 0.0
  • Development Distribution Score (DDS): 0.0
Top Committers
Name Email Commits
William Finnigan w****n@g****m 235

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 8
  • Total pull requests: 13
  • Average time to close issues: 2 months
  • Average time to close pull requests: 1 minute
  • Total issue authors: 3
  • Total pull request authors: 1
  • Average comments per issue: 1.0
  • Average comments per pull request: 0.0
  • Merged pull requests: 12
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 1
  • Pull requests: 1
  • Average time to close issues: about 14 hours
  • Average time to close pull requests: less than a minute
  • Issue authors: 1
  • Pull request authors: 1
  • Average comments per issue: 3.0
  • Average comments per pull request: 0.0
  • Merged pull requests: 1
  • Bot issues: 0
  • Bot pull requests: 0
Top Authors
Issue Authors
  • willfinnigan (6)
  • wlawler45 (1)
  • blacall (1)
Pull Request Authors
  • willfinnigan (14)
Top Labels
Issue Labels
Pull Request Labels

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 88 last-month
  • Total dependent packages: 0
  • Total dependent repositories: 1
  • Total versions: 18
  • Total maintainers: 1
pypi.org: kinetics

Python code to run kinetic models of enzyme reactions

  • Versions: 18
  • Dependent Packages: 0
  • Dependent Repositories: 1
  • Downloads: 88 Last month
Rankings
Dependent packages count: 10.0%
Stargazers count: 14.2%
Average: 15.8%
Downloads: 16.2%
Forks count: 16.8%
Dependent repos count: 21.7%
Maintainers (1)
Last synced: 6 months ago

Dependencies

docs/requirements.txt pypi
  • SALib *
  • deap *
  • matplotlib *
  • numpy *
  • pandas *
  • scipy *
  • seaborn *
  • tqdm *
setup.py pypi
  • SALib *
  • deap *
  • matplotlib *
  • numpy *
  • pandas *
  • scipy *
  • seaborn *
  • tqdm *