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https://github.com/ashwani-rathee/chemdesk

NewYear New Hack 2021:Organic Chemistry ChemoInformatics Website made with kekule,molvecPubChemPy
https://github.com/ashwani-rathee/chemdesk

chemoinformatics django imago kekule molvec

Last synced: about 1 month ago
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NewYear New Hack 2021:Organic Chemistry ChemoInformatics Website made with kekule,molvecPubChemPy

Host: GitHub
URL: https://github.com/ashwani-rathee/chemdesk
Owner: ashwani-rathee
License: mit
Created: 2020-12-30T17:32:30.000Z (almost 4 years ago)
Default Branch: main
Last Pushed: 2022-08-20T14:28:55.000Z (about 2 years ago)
Last Synced: 2023-10-26T05:25:58.144Z (about 1 year ago)
Topics: chemoinformatics, django, imago, kekule, molvec
Language: JavaScript
Homepage:
Size: 11 MB
Stars: 5
Watchers: 2
Forks: 4
Open Issues: 2
Metadata Files:
- Readme: README.md
- License: LICENSE

Awesome Lists containing this project

README

# ChemDesk
This repository is for our team's project for hackathon at NYNH2021

[![PRs Welcome](https://img.shields.io/badge/PRs-welcome-brightgreen.svg?style=shields)](http://makeapullrequest.com)

Chemoinformatics is an established discipline focusing on extracting, processing and extrapolating meaningful data from chemical structures. With the rapid explosion of chemical ‘big’ data from HTS and combinatorial synthesis, machine learning has become an indispensable tool for drug designers to mine chemical information from large compound databases to design drugs with important biological properties.

ChemDesk is a tool that can be used to see details about a particular compound of interest:
It provides many other interesting functionality like:
- Periodic Table
- Structure Comparison
- Ring Search,SSSR search,Aromatic Search
- 3D viewer
And Last but not least :
Benzene Pong

Link Video Presentation:
[![IMAGE ALT TEXT HERE](https://i.imgur.com/w7iXJnd.png)](https://www.youtube.com/watch?v=VoGL36zZ-88)

## Setup
Let's get you started with this interesting project of ours:

To run this project locally, follow the steps:

Solves general chemical problems
Ubuntu 20.04 focal fossa with python.3.8
- Install Anaconda
```
wget -P /tmp https://repo.anaconda.com/archive/Anaconda3-2020.02-Linux-x86_64.sh
bash /tmp/Anaconda3-2020.02-Linux-x86_64.sh
source ~/.bashrc
```

Accept the conda init prompt and this should install conda

- Create a environment with
```
conda create --name chemdesk python=3.7
conda activate chemdesk
```

- Install Django and some dependencies
```
pip install django
pip install pubchempy
conda install -c conda-forge rdkit
git clone https://github.com/ashwani-rathee/ChemDesk.git
cd ChemDesk/
python manage.py makemigrations
python manage.py migrate
python manage.py runserver
```
References:
## Important Links:

1)[Kekule.js](http://partridgejiang.github.io/Kekule.js/)

2)[Molvec.jar](https://github.com/ncats/molvec)

3)[PubChemPy](https://pubchempy.readthedocs.io/en/latest/)

4)[NYNH2021](https://newyearnewhack.devpost.com/)

## License: MIT LICENSE