ChemCards

A chemistry flashcard application for learning molecular structures, functional groups, and drug information.

What is ChemCards?

ChemCards is an interactive study tool designed for chemistry students and professionals to learn and memorize:

• Functional Groups - Learn to recognize SMARTS patterns and functional group names
• FDA-Approved Drugs - Study molecular structures, targets, and mechanisms of action
• Interactive Quizzes - Multiple-choice questions with visual molecule rendering

The application uses RDKit for molecule visualization and provides a GUI-based quiz system powered by tkinter/ttkbootstrap.

Installation

Prerequisites

• Python 3.10 or higher
• Conda (recommended) or pip

Using Conda (Recommended)

# Clone the repository
git clone https://github.com/apayne97/chemcards
cd chemcards

# Create environment from the provided file
conda env create -f devtools/environment.yaml -n chemcards

# Activate the environment
conda activate chemcards

# Install the package in development mode
pip install -e .

Quick Start

1. Download the Molecule Database

First, download the FDA-approved drug database from ChEMBL:

chemcards download-database

This will:

• Download FDA-approved small molecules from ChEMBL
• Download mechanism of action data
• Create chemcards/database/data/molecule_database.json

Note: This may take several minutes and requires an internet connection.

2. Start the Quiz Application

Launch the interactive GUI:

chemcards start

This opens the main window where you can select from various quiz modes.

3. Generate a Molecule Catalog

Note: You don't need to download the database to generate a catalog of functional groups, but you do need it for the FDA-approved drugs section.

Create a PDF catalog of all molecules:

# Generate combined catalog (functional groups + FDA drugs)
chemcards generate-catalog

Output files are saved to `chemcards/data/catalog_output/`

## Data Files

The application uses the following data files:

- `database/data/functional_groups.yaml` - Functional group definitions (SMARTS + names)
- `database/data/molecule_database.json` - FDA-approved drugs (auto-generated)
- `database/data/manually_added_molecules.yaml` - Custom molecules