{"id":30752374,"url":"https://github.com/sidsin0809/vina-batch-docking-windows","last_synced_at":"2025-09-04T08:04:34.502Z","repository":{"id":312968792,"uuid":"1012696972","full_name":"SidSin0809/vina-batch-docking-windows","owner":"SidSin0809","description":"High-throughput molecular-docking toolkit for Windows","archived":false,"fork":false,"pushed_at":"2025-09-03T04:07:20.000Z","size":880,"stargazers_count":0,"open_issues_count":0,"forks_count":0,"subscribers_count":0,"default_branch":"main","last_synced_at":"2025-09-03T06:10:34.218Z","etag":null,"topics":["autodock-vina","batch-processing","cheminformatics","computational-chemistry","drug-discovery","high-throughput","molecular-docking","perl-script","structure-based-design","virtual-screening","windows"],"latest_commit_sha":null,"homepage":"","language":"Perl","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"apache-2.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/SidSin0809.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,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null,"zenodo":null,"notice":null,"maintainers":null,"copyright":null,"agents":null,"dco":null,"cla":null}},"created_at":"2025-07-02T18:27:53.000Z","updated_at":"2025-09-03T04:07:23.000Z","dependencies_parsed_at":"2025-09-03T06:10:41.640Z","dependency_job_id":"5d789d52-358a-44ad-82a6-0e1069fe0f75","html_url":"https://github.com/SidSin0809/vina-batch-docking-windows","commit_stats":null,"previous_names":["sidsin0809/vina-batch-docking-windows"],"tags_count":1,"template":false,"template_full_name":null,"purl":"pkg:github/SidSin0809/vina-batch-docking-windows","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/SidSin0809%2Fvina-batch-docking-windows","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/SidSin0809%2Fvina-batch-docking-windows/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/SidSin0809%2Fvina-batch-docking-windows/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/SidSin0809%2Fvina-batch-docking-windows/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/SidSin0809","download_url":"https://codeload.github.com/SidSin0809/vina-batch-docking-windows/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/SidSin0809%2Fvina-batch-docking-windows/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":273574155,"owners_count":25129883,"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","status":"online","status_checked_at":"2025-09-04T02:00:08.968Z","response_time":61,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"can_crawl_api":true,"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":["autodock-vina","batch-processing","cheminformatics","computational-chemistry","drug-discovery","high-throughput","molecular-docking","perl-script","structure-based-design","virtual-screening","windows"],"created_at":"2025-09-04T08:03:07.273Z","updated_at":"2025-09-04T08:04:34.460Z","avatar_url":"https://github.com/SidSin0809.png","language":"Perl","funding_links":[],"categories":[],"sub_categories":[],"readme":"# vina-batch-docking-windows\nHigh-throughput molecular-docking toolkit for Windows\n\nThis repository bundles pre-compiled AutoDock Vina binaries (`vina.exe`, `vina_split.exe`) together with a helper script (`Vina_windows.pl`) and a ligand list (`lig.txt`) so you can screen thousands of PDBQT ligands against a single receptor in one command. The goal is to spare Windows users the usual *nix gymnastics and get productive right away.  \n\n---\n\n## Quick start\n# 1 — clone\ngit clone https://github.com/SidSin0809/vina-batch-docking-windows.git\ncd vina-batch-docking-windows\n\n# 2 — prepare receptor \u0026 grid box\n\n# 3 — run batch docking\nperl scripts/Vina_windows.pl ^\n     --receptor example/receptor.pdbqt ^\n     --ligand_list data/lig.txt ^\n     --config example/conf.txt ^\n     --exhaustiveness 16 ^\n     --cpu 8\n\n\n## Requirements\n| Component                                          | Minimum version | Why needed                  | Install hint                                                                                                                  |\n| -------------------------------------------------- | --------------- | --------------------------- | ----------------------------------------------------------------------------------------------------------------------------- |\n| **Windows 10/11 (x64)**                            | —               | Target OS                   | —                                                                                                                             |\n| **Microsoft Visual C++ Redistributable 2015-2022** | latest          | runtime libs for `vina.exe` | winget install Microsoft.VCRedist.2015+.x64                                                                                   |\n| **Strawberry Perl**                                | 5.32+           | runs `Vina_windows.pl`      | [https://strawberryperl.com/](https://strawberryperl.com/) download installer           |\n| **AutoDock Vina binaries**                         | 1.2.x           | docking engine (included)   | compiled from [https://github.com/ccsb-scripps/AutoDock-Vina](https://github.com/ccsb-scripps/AutoDock-Vina) |\n| *(Optional)* **Python 3.9+**                       | —               | score parsing, plots        | `pip install pandas matplotlib seaborn numpy`                                                                                 |\n| *(Optional)* **Meeko**                             | 0.4+            | advanced ligand prep        | `pip install meeko`                                                                        |\n\n## Outputs\nligand_out.pdbqt – docked poses\n\nligand.log – affinity in kcal·mol⁻¹\n\n[![DOI](https://zenodo.org/badge/1012696972.svg)](https://doi.org/10.5281/zenodo.17038500)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsidsin0809%2Fvina-batch-docking-windows","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fsidsin0809%2Fvina-batch-docking-windows","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsidsin0809%2Fvina-batch-docking-windows/lists"}