{"id":20795242,"url":"https://github.com/theochem/procrustes","last_synced_at":"2025-04-07T11:08:40.861Z","repository":{"id":38019333,"uuid":"241218570","full_name":"theochem/procrustes","owner":"theochem","description":"Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.","archived":false,"fork":false,"pushed_at":"2024-09-17T20:19:34.000Z","size":20396,"stargazers_count":109,"open_issues_count":18,"forks_count":20,"subscribers_count":12,"default_branch":"main","last_synced_at":"2024-09-18T15:40:48.211Z","etag":null,"topics":["chemical-structure-similarity","generalized-procrustes-analysis","generalized-procrustes-problem","gpa","matrix-transformations","molecular-alignment","optimization","optimization-algorithms","orthogonal-procrustes-problem","permutation-procrustes-problem","procrustes","procrustes-analysis","quadratic-assignment-problem","rotational-procrustes-problem","softassign-method","symmetric-procrustes-problem"],"latest_commit_sha":null,"homepage":"https://procrustes.qcdevs.org/","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"gpl-3.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/theochem.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":"CITATION.cff","codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2020-02-17T22:11:29.000Z","updated_at":"2024-09-17T20:19:39.000Z","dependencies_parsed_at":"2024-10-25T19:20:10.148Z","dependency_job_id":"a69ef59a-df3d-4727-8bf3-9b7137b5bf13","html_url":"https://github.com/theochem/procrustes","commit_stats":{"total_commits":959,"total_committers":15,"mean_commits":63.93333333333333,"dds":0.4629822732012513,"last_synced_commit":"39d90f9526da86f7a08d6dea424f8cd087106451"},"previous_names":[],"tags_count":15,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2Fprocrustes","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2Fprocrustes/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2Fprocrustes/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/theochem%2Fprocrustes/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/theochem","download_url":"https://codeload.github.com/theochem/procrustes/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":247640464,"owners_count":20971557,"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":["chemical-structure-similarity","generalized-procrustes-analysis","generalized-procrustes-problem","gpa","matrix-transformations","molecular-alignment","optimization","optimization-algorithms","orthogonal-procrustes-problem","permutation-procrustes-problem","procrustes","procrustes-analysis","quadratic-assignment-problem","rotational-procrustes-problem","softassign-method","symmetric-procrustes-problem"],"created_at":"2024-11-17T16:20:34.687Z","updated_at":"2025-04-07T11:08:40.843Z","avatar_url":"https://github.com/theochem.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Procrustes Python Library\n\n[![This project supports Python 3.9+](https://img.shields.io/badge/Python-3.9+-blue.svg)](https://python.org/downloads)\n[![GPLv3 License](https://img.shields.io/badge/License-GPL%20v3-yellow.svg)](https://opensource.org/licenses/)\n[![CI Tox](https://github.com/theochem/procrustes/actions/workflows/ci_tox.yml/badge.svg?branch=main)](https://github.com/theochem/procrustes/actions/workflows/ci_tox.yml)\n[![docs](https://github.com/theochem/procrustes/actions/workflows/deploy_website.yaml/badge.svg?branch=main)](https://github.com/theochem/procrustes/actions/workflows/deploy_website.yaml)\n[![codecov](https://codecov.io/gh/theochem/procrustes/graph/badge.svg?token=3L96J5QQOT)](https://codecov.io/gh/theochem/procrustes)\n[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/theochem/procrustes/main?filepath=doc%2Fnotebooks%2F)\n\nThe Procrustes library provides a set of functions for transforming a matrix to make it\nas similar as possible to a target matrix. For more information, visit\n[**Procrustes Documentation**](https://procrustes.qcdevs.org/).\n\n## Citation\n\nPlease use [the following citation](https://doi.org/10.1016/j.cpc.2022.108334)\nin any publication using Procrustes library:\n\n```md\n@article{Meng2022procrustes,\n    title = {Procrustes: A python library to find transformations that maximize the similarity between matrices},\n    author = {Fanwang Meng and Michael Richer and Alireza Tehrani and Jonathan La and Taewon David Kim and Paul W. Ayers and Farnaz Heidar-Zadeh},\n    journal = {Computer Physics Communications},\n    volume = {276},\n    number = {108334},\n    pages = {1--37},\n    year = {2022},\n    issn = {0010-4655},\n    doi = {https://doi.org/10.1016/j.cpc.2022.108334},\n    url = {https://www.sciencedirect.com/science/article/pii/S0010465522000522},\n    keywords = {Procrustes analysis, Orthogonal, Symmetric, Rotational, Permutation, Softassign},\n}\n```\n\n## Dependencies\n\nThe following dependencies are required to run Procrustes properly,\n\n* Python \u003e= 3.9: \u003chttp://www.python.org/\u003e\n* NumPy \u003e= 1.21.5: \u003chttp://www.numpy.org/\u003e\n* SciPy \u003e= 1.9.0: \u003chttp://www.scipy.org/\u003e\n\nTo test Procrustes, the following dependencies are required,\n\n* PyTest \u003e= 8.3.0: \u003chttps://docs.pytest.org/\u003e\n* PyTest-Cov \u003e= 5.0.0: \u003chttps://pypi.org/project/pytest-cov/\u003e\n\n## Installation\n\nIt is recommended to install `qc-procrustes` within a virtual environment.To create a virtual\nenvironment, we can use the `venv` module (Python 3.3+,\nhttps://docs.python.org/3/tutorial/venv.html), `miniconda` (https://conda.io/projects/conda/en/latest/user-guide/tasks/manage-environments.html), or\n`pipenv` (https://pipenv.pypa.io/en/latest/).\n\n### Installing from PyPI\n\nTo install `procrustes` with `pip`, we can install the latest stable release from the Python Package Index (PyPI) as follows:\n\n```bash\n    # install the stable release.\n    pip install qc-procrustes\n```\n\n### Installing from The Prebuild Wheel Files\n\nTo download the prebuilt wheel files, visit the [PyPI page](https://pypi.org/project/qc-procrustes/)\nand [GitHub releases](https://github.com/theochem/procrustes/tags).\n\n```bash\n    # download the wheel file first to your local machine\n    # then install the wheel file\n    pip install file_path/qc_procrustes-1.0.2a1-py3-none-any.whl\n```\n\n### Installing from the Source Code\n\nIn addition, we can install the latest development version from the GitHub repository as follows:\n\n```bash\n    # install the latest development version\n    pip install git+https://github.com/theochem/procrustes.git\n```\n\nWe can also clone the repository to access the latest development version, test it and install it as follows:\n\n```bash\n    # clone the repository\n    git clone git@github.com:theochem/procrustes.git\n\n    # change into the working directory\n    cd procrustes\n    # run the tests\n    python -m pytest .\n\n    # install the package\n    pip install .\n\n```\n\n## More\n\nSee https://procrustes.qcdevs.org for full details.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftheochem%2Fprocrustes","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Ftheochem%2Fprocrustes","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftheochem%2Fprocrustes/lists"}