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https://github.com/cadet/rdm-example-multi-state-steric-mass-action

CADET case study from paper: Multi-state steric mass action model and case study on complex high loading behavior of mAb on ion exchange tentacle resin (Diedrich et al.)

https://github.com/cadet/rdm-example-multi-state-steric-mass-action

Science Score: 59.0%

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

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    CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
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    .zenodo.json file
    Found .zenodo.json file
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    DOI references
    Found 1 DOI reference(s) in README
  • ✓
    Academic publication links
    Links to: pubmed.ncbi, ncbi.nlm.nih.gov
  • ✓
    Committers with academic emails
    1 of 2 committers (50.0%) from academic institutions
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    Institutional organization owner
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    JOSS paper metadata
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    Scientific vocabulary similarity
    Low similarity (10.2%) to scientific vocabulary
Last synced: 6 months ago · JSON representation

Repository

CADET case study from paper: Multi-state steric mass action model and case study on complex high loading behavior of mAb on ion exchange tentacle resin (Diedrich et al.)

Basic Info
  • Host: GitHub
  • Owner: cadet
  • Language: Python
  • Default Branch: main
  • Size: 30.3 KB
Statistics
  • Stars: 0
  • Watchers: 3
  • Forks: 0
  • Open Issues: 0
  • Releases: 0
Created 12 months ago · Last pushed 10 months ago
Metadata Files
Readme

README.md

Multi-State Steric Mass Action with CADET

This repository contains an example simulation of the elution of a monoclonal antibody (mAb) on the tentacle resin Fractogel EMD SO₃⁻ using CADET-Process and CADET-RDM. A General Rate Model (GRM) and a Multi-State Steric Mass Action binding model are used to simulate how the mAb in the mobile phase is able to bind to the stationary phase in two different states.

This example reproduces part of the case study from: * "Multi-state steric mass action model and case study on complex high loading behavior of mAb on ion exchange tentacle resin" Diedrich J, Heymann W, Leweke S, et al. Journal of chromatography. A vol. 1525 (2017): 60-70 doi:10.1016/j.chroma.2017.09.039

Authors

  • Katharina Paul
  • Ronald Jäpel
  • Hannah Lanzrath

Running the Example Simulation

  1. Clone this repository.
  2. Set up the environment using the environment.yml file.
  3. Run the simulation:

bash python main.py

The results will be stored in the src folder inside the output directory.

Note: Running cadet-rdm requires Git LFS, which needs to be installed separately.

  • Ubuntu/Debian:

bash sudo apt-get install git-lfs git lfs install

  • macOS (with Homebrew):

bash brew install git-lfs git lfs install

Output Repository

The output data for this case study can be found here: Link to Output Repository

Owner

  • Name: CADET
  • Login: cadet
  • Kind: organization
  • Email: cadet@fz-juelich.de

GitHub Events

Total
  • Issues event: 1
  • Push event: 7
  • Create event: 1
Last Year
  • Issues event: 1
  • Push event: 7
  • Create event: 1

Committers

Last synced: 9 months ago

All Time
  • Total Commits: 15
  • Total Committers: 2
  • Avg Commits per committer: 7.5
  • Development Distribution Score (DDS): 0.267
Past Year
  • Commits: 15
  • Committers: 2
  • Avg Commits per committer: 7.5
  • Development Distribution Score (DDS): 0.267
Top Committers
Name Email Commits
Katharina Paul k****l@r****e 11
r.jaepel r****l@g****m 4
Committer Domains (Top 20 + Academic)
rwth-aachen.de: 1

Issues and Pull Requests

Last synced: 10 months ago

All Time
  • Total issues: 1
  • Total pull requests: 0
  • Average time to close issues: 3 days
  • Average time to close pull requests: N/A
  • Total issue authors: 1
  • Total pull request authors: 0
  • Average comments per issue: 0.0
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 1
  • Pull requests: 0
  • Average time to close issues: 3 days
  • Average time to close pull requests: N/A
  • Issue authors: 1
  • Pull request authors: 0
  • Average comments per issue: 0.0
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • ronald-jaepel (1)
Pull Request Authors
Top Labels
Issue Labels
Pull Request Labels

Dependencies

environment.yml conda
  • cadet
  • jupyterlab
  • jupyterlab-myst
  • pip
  • python 3.10.*