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Create CITATION.cff and update README.md
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RyanZR committed Oct 9, 2023
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20 changes: 20 additions & 0 deletions CITATION.cff
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cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
- family-names: "Loke"
given-names: "Zhi Rong"
title: "LABODOCK: A Colab-Based Molecular Docking Tools"
version: 1.2.2
doi: 10.5281/zenodo.8246978
date-released: 2023-08-14
repository-code: https://github.com/RyanZR/labodock
keywords:
- "drug design"
- "molecular docking"
- "virtual screening"
- "google colab"
- "autodock vina"
- plip
- chemoinformatics
license: MIT
url: "https://github.com/RyanZR/labodock"
3 changes: 2 additions & 1 deletion README.md
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![LABODOCK](https://github.com/RyanZR/labodock/blob/main/res/labodock_banner.jpg)

# Effortless Docking with Google Colab
> UPDATE: Fixed packages installation issues. MAJOR UPDATE in code base coming soon with better readability and optimisation. Stay tunned!
> UPDATE: Fixed packages installation issues. MAJOR UPDATE in Q4 2023 with new RMSD calculation, optimised and better code readability and much more. Stay tunned!
[![status](https://img.shields.io/badge/status-pass-green)](https://github.com/RyanZR/labodock)
[![version](https://img.shields.io/badge/version-1.2.2-blue)](https://github.com/RyanZR/labodock/tree/main/notebooks)
[![size](https://img.shields.io/github/repo-size/RyanZR/labodock)](https://github.com/RyanZR/labodock)
[![license](https://img.shields.io/badge/license-MIT-informational)](https://github.com/RyanZR/labodock/blob/main/LICENSE)
[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.8246978.svg)](https://doi.org/10.5281/zenodo.8246978)


**LABODOCK** is a repository where you can find a collection of Jupyter Notebooks for conducting structure-based molecular docking protocols interactively using Autodock Vina and PLIP on Google Colab. The main goal is to demonstrate the power of cloud-computing for conducting docking operations in an effortless and automated manner.
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