Data Digger

Overview

AACT Folder

This directory contains the code and documentation for generating the AACT database into our own database which is deployed using Docker.

ChEMBL Folder

This directory contains the code and documentation for converting the ChEMBL database into the nebula graph database using Docker and Python.

Setup

Requirements:

• Docker
• Bash

AACT Usage

1. Go to the aact directory using cd aact.
2. Make the run.sh file executable using chmod +x run.sh.
3. Provide Docker Hub credentials and configuration in end the run.sh file.
4. Run the run.sh file using ./run.sh.
5. After the process is complete, the database will be deployed using Docker. You can access the database using the following credentials:
   • Username: postgress
   • Password: P@ssword1
   • Database: aact
   • Host: localhost (if you are running the Docker container locally)
   • Port: 5430

ChEMBL Usage

1. Go to the chembl directory using cd chembl.
2. Make the run.sh file executable using chmod +x run.sh.
3. Run the run.sh file using ./run.sh.
4. After the process is complete, the nebula graph database will be deployed using Docker. You can access the database using the following credentials
   • Username: root
   • Password: nebula
   • Host: localhost (if you are running the Docker container locally)
   • Port: 9669

AACT Folder Structure

• run.sh: The main script to run the entire process.
• requirements.txt: The required python packages.
• scraper.py: The script to scrape the AACT database and store it in a .dmp file.
• Dockefile_DB: The Dockerfile to build the Docker image of Postgres with the AACT database.
• Dockerfile_Scraper: The Dockerfile to build the Docker image of the scraper.
• roles.sql: The SQL script to create the required roles for the database.
• queries.sql: The SQL script to create the required additional tables and views for the database.

ChEMBL Folder Structure

• run.sh: The main script to run the entire process.
• requirements.txt: The required python packages.
• scraper.py: The script to scrape the ChEMBL database and store it in a .dmp and .h5 file.
• Dockefile_DB: The Dockerfile to build the Docker image of Postgres with the ChEMBL database.
• Dockerfile_Scraper: The Dockerfile to build the Docker image of the scraper.
• Dockerfile_Backend: The Dockerfile to build the Docker image of the database converter.
• ./src: The directory containing the source code for the database converter.

Root Folder Structure

• README.md: The documentation for the code.
• .gitignore: The gitignore file to ignore the unnecessary files and credentials.