Chemical Compound Repository

This project is a web-based application for storing, searching, and viewing chemical compound data. It uses Flask for the backend and a self-contained SQLite database, making it highly portable and easy to set up.

Prerequisites

• Miniconda or Anaconda must be installed. This is the recommended way to install the rdkit dependency, especially on Windows.

Setup & Running the Application

Follow these steps to get the application running on a new machine.

1. Create the Conda Environment

Open your terminal or Anaconda Prompt and navigate to the project's root directory. Run the following command to create a new Conda environment using the provided file. This will install all required libraries.

conda env create -f environment.yml

2. Activate the Environment

Before running any scripts, you must activate the new environment.

conda activate chemical-repo

3. Create and Seed the Database

Run the following command from the project's root directory. This single command will:

1. Create a new database.db file.
2. Set up the necessary tables using schema.sql.
3. Populate the database with a list of common chemical compounds.

python seed.py

4. Run the Web Application

Finally, start the Flask web server with this command:

python -m gui_app.app

Usage

• Once the server is running, open your web browser and go to http://127.0.0.1:5000.
• You can now:
  • View the list of pre-loaded compounds.
  • Search for compounds by name, SMILES, or formula.
  • Upload new compounds by providing their SMILES string.