https://github.com/rmeli/pdbbind-docking

PDBbind Docking
https://github.com/rmeli/pdbbind-docking

Last synced: 2 months ago
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PDBbind Docking

• Host: GitHub
• URL: https://github.com/rmeli/pdbbind-docking
• Owner: RMeli
• Created: 2020-04-10T09:53:17.000Z (about 5 years ago)
• Default Branch: master
• Last Pushed: 2022-05-15T11:07:58.000Z (about 3 years ago)
• Last Synced: 2025-02-01T05:26:02.149Z (4 months ago)
• Language: Shell
• Size: 23.5 MB
• Stars: 3
• Watchers: 3
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

        
# PDBbind Docking

[![DOI](https://zenodo.org/badge/254600667.svg)](https://zenodo.org/badge/latestdoi/254600667)

## Description

Quick and dirty docking pipeline to dock the [PDBbind](http://pdbbind.org.cn/) database with [smina](https://sourceforge.net/projects/smina/).

## Disclaimer

The goal of this pipeline is to generate a series of realistic docking poses in order to test RMSD calculations with [spyrmsd](https://github.com/RMeli/spyrmsd); the results of docking have not been assessed in any way.

## References

```

 @article{spyrmsd2020,

   Author = {Meli, Rocco and Biggin, Philip C.},

   Journal = {Journal of Cheminformatics},

   Number = {1},

   Pages = {49},

   Title = {spyrmsd: symmetry-corrected RMSD calculations in Python},

   Volume = {12},

   Year = {2020}

}

```