https://github.com/informaticsmatters/virtual-screening

Virtual screening tools and Squonk2 jobs
https://github.com/informaticsmatters/virtual-screening

squonk2 squonk2-jobs

Last synced: 4 months ago
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Virtual screening tools and Squonk2 jobs

• Host: GitHub
• URL: https://github.com/informaticsmatters/virtual-screening
• Owner: InformaticsMatters
• License: apache-2.0
• Created: 2021-05-13T15:08:36.000Z (about 5 years ago)
• Default Branch: main
• Last Pushed: 2025-12-01T17:34:28.000Z (6 months ago)
• Last Synced: 2025-12-04T06:54:25.624Z (6 months ago)
• Topics: squonk2, squonk2-jobs
• Language: Python
• Homepage:
• Size: 28.6 MB
• Stars: 7
• Watchers: 1
• Forks: 1
• Open Issues: 1
• Metadata Files:
  • Readme: README-jaqpot.md
  • License: LICENSE

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README

          
# Running the Jaqpot models

Build the docker image

```

docker-compose build jaqpot

```

Enter the container:

```

docker run -it --rm -v $PWD:$PWD -w $PWD -u 1000:1000 informaticsmatters/vs-jaqpot:latest bash

```

Set the environment variable for the API

```

export JAQPOT_API_KEY=...

```

Check it runs:

```

./jaqpot_model_exec.py --help

```

Run a model:

```

./jaqpot_model_exec.py -i data/100.smi -m K1J1JzuZJxjY1q8YCD3h

```