Bindfit datapackage for opendata.fit

Bindfit is a binding constant fitting tool designed to work with classical supramolecular titration data obtained from NMR, UV, Fluorescence and other methods.

• 🗒️ Bindfit datapackage documentation
• 💻 Bindfit Python library GitHub

Development

Set up included Flake (flake.nix) with direnv (.envrc) to automatically load development environment.

Install/run pre-commit hooks:

pre-commit install
pre-commit run --all-files

Build container:

cd containers
./build.sh

Execute datapackage:

./test_datapackage.py