{"id":24510927,"url":"https://github.com/opendatastudio/bindfit-datakit","last_synced_at":"2025-07-12T12:38:12.552Z","repository":{"id":207293147,"uuid":"642631083","full_name":"opendatastudio/bindfit-datakit","owner":"opendatastudio","description":"Bindfit datakit for opendata.studio","archived":false,"fork":false,"pushed_at":"2025-01-23T01:24:57.000Z","size":267,"stargazers_count":1,"open_issues_count":3,"forks_count":2,"subscribers_count":2,"default_branch":"main","last_synced_at":"2025-03-27T21:52:11.986Z","etag":null,"topics":["datakit","opendatastudio"],"latest_commit_sha":null,"homepage":"https://docs.opendata.studio","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/opendatastudio.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2023-05-19T02:18:19.000Z","updated_at":"2025-01-23T01:25:00.000Z","dependencies_parsed_at":"2024-05-07T06:31:12.119Z","dependency_job_id":"67ffb1ca-6482-45cd-8daf-876b41dee9a6","html_url":"https://github.com/opendatastudio/bindfit-datakit","commit_stats":null,"previous_names":["opendatafit/bindfit-datapackage","opendatastudio/bindfit-datapackage","opendatastudio/bindfit-dataflow","open-datakit/bindfit-datakit","opendatastudio/bindfit-datakit"],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/opendatastudio%2Fbindfit-datakit","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/opendatastudio%2Fbindfit-datakit/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/opendatastudio%2Fbindfit-datakit/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/opendatastudio%2Fbindfit-datakit/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/opendatastudio","download_url":"https://codeload.github.com/opendatastudio/bindfit-datakit/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":248844036,"owners_count":21170505,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["datakit","opendatastudio"],"created_at":"2025-01-22T00:35:34.405Z","updated_at":"2025-04-14T08:21:51.899Z","avatar_url":"https://github.com/opendatastudio.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Bindfit datakit\n\nBindfit is a binding constant fitting tool designed to work with classical supramolecular titration data obtained from NMR, UV, Fluorescence and other methods.\n\n* 🗒️ [Datakit documentation](https://docs.opendata.studio/)\n* 💻 [Bindfit Python library GitHub](https://github.com/opendatastudio/bindfit)\n\n## Example usage\n```\ndk reset                                   # Clear any previous outputs\ndk init                                    # Initialise the default run\ndk load data ./data/nmr11.csv              # Load input data\ndk set model \"nmr1to1\"                     # Set fit model\ndk set method \"nelder-mead\"                # Set fit method\ndk set inputParams.k.init 314              # Set initial parameter guess\ndk run                                     # Run algorithm\ndk show outputParams                       # View optimised parameters\ndk show summary                            # View fit summary\ndk view fitGraphMatplotlib                 # View fit graph\n```\n\n## Development\n\n### Requirements\n\n* Docker\n* Python (to run CLI)\n* [opendatastudio/cli](https://github.com/opendatastudio/cli)\n* [opendatastudio/containers](https://github.com/opendatastudio/containers)\n\n### Set up pre-commit hooks\n\nSet up included Flake (`flake.nix`) with direnv (`.envrc`) to automatically load development environment.\n\nInstall/run pre-commit hooks:\n```\npre-commit install\npre-commit run --all-files\n```\n\n### Build execution container\n\nBuild base execution container:\n```\n# Navigate to python-run-base repository\n./build.sh\n```\n\nBuild bindfit-datakit container:\n```\n# Navigate back to bindfit-datakit repository\ncd containers\n./build.sh\n```\n\n### Install CLI\n\n```\npython -m venv .venv\nsource .venv/bin/activate\npip install -e /PATH/TO/CLI\n\ndk  # Check CLI is installed\n```\n\nSee [Usage](#usage) for command reference.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fopendatastudio%2Fbindfit-datakit","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fopendatastudio%2Fbindfit-datakit","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fopendatastudio%2Fbindfit-datakit/lists"}