{"id":19585073,"url":"https://github.com/wesleybeckner/gains","last_synced_at":"2025-04-27T11:33:24.655Z","repository":{"id":57432912,"uuid":"110729655","full_name":"wesleybeckner/gains","owner":"wesleybeckner","description":"project that enables molecular design and computational screening of small molecules","archived":false,"fork":false,"pushed_at":"2023-05-01T20:19:48.000Z","size":72110,"stargazers_count":6,"open_issues_count":2,"forks_count":2,"subscribers_count":5,"default_branch":"master","last_synced_at":"2024-08-10T05:04:41.184Z","etag":null,"topics":["machine-learning","molecular-evolution","rdkit"],"latest_commit_sha":null,"homepage":"","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/wesleybeckner.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null}},"created_at":"2017-11-14T18:38:07.000Z","updated_at":"2022-10-10T01:29:50.000Z","dependencies_parsed_at":"2022-08-27T20:51:30.664Z","dependency_job_id":null,"html_url":"https://github.com/wesleybeckner/gains","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/wesleybeckner%2Fgains","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/wesleybeckner%2Fgains/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/wesleybeckner%2Fgains/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/wesleybeckner%2Fgains/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/wesleybeckner","download_url":"https://codeload.github.com/wesleybeckner/gains/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":224069552,"owners_count":17250455,"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":["machine-learning","molecular-evolution","rdkit"],"created_at":"2024-11-11T07:52:45.162Z","updated_at":"2024-11-11T07:52:45.997Z","avatar_url":"https://github.com/wesleybeckner.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"\n![](gains.png)\n\n## Genetic Algorithm for Identifying Novel Structures\n[![Build Status](https://travis-ci.org/wesleybeckner/gains.svg?branch=master)](https://travis-ci.org/wesleybeckner/gains)\n[![PyPI version](https://badge.fury.io/py/gains.svg)](https://badge.fury.io/py/gains)\n[![Coverage Status](https://coveralls.io/repos/github/wesleybeckner/gains/badge.svg?branch=master)](https://coveralls.io/github/wesleybeckner/gains?branch=master)\n========\n\nGAINS — Genetic Algorithm for Identifying Novel Structures — is a project\nthat enables molecular design and computational screening of\nsmall molecules. Built on the molecular functionality of RDKit, GAINS is employable across a spectrum of small-molecule design problems.\n\n## Installation\n\n### Dependencies\n\nGAINS requires:\n\n* python (\u003e= 3.6)\n* scikit-learn (\u003e= 0.19.1)\n* rdkit (\u003e= 2017.09.1)\n* salty-ilthermo (\u003e= 0.2)\n\nNote that scikit-learn 0.18.1 will raise a warning when loading in property models to the engine.\n\nTo take full advantage of rdkit you will also need Matplotlib \u003e= 1.3.1.\n\n#### User installation\n\nYou will first need to install [rdkit](http://www.rdkit.org/docs/GettingStartedInPython.html):\n```\nconda create -n py36 python=3.6 anaconda\n# activate the new virtual environment, e.g. on OSX/Linux\nsource activate py36\n# on Windows\n# activate py36\nconda install -c rdkit rdkit\n```\n\nGAINS can then be installed with:\n```\npip install gains\n```\n\n## Development\n\nGAINS is currently underdevelopment by researchers at the University of Washington. Our  research page can be found [here](http://www.prg.washington.edu).\n\n### Testing\n\nAfter installation, you can launch the test suite from outside the source directory (you will need to have the pytest package installed):\n```\npytest gains\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fwesleybeckner%2Fgains","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fwesleybeckner%2Fgains","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fwesleybeckner%2Fgains/lists"}