🌿 VOC·BIO Library

Cheminformatics-Enhanced VOC–Insect–Plant Interaction Database

A Streamlit-based research tool for exploring Volatile Organic Compounds (VOCs) emitted by insects and host plants, their bioassay outcomes (attractant/repellent), and their ecological roles in insect–plant–natural enemy interactions.

Installation

# 1. Clone / place the project folder
cd voc_library

# 2. Create a virtual environment (recommended)
python -m venv venv
source venv/bin/activate      # Windows: venv\Scripts\activate

# 3. Install dependencies
pip install -r requirements.txt

# 4. Run the app
streamlit run app.py

Project Structure

voc_library/
├── app.py                    # Main entry point & navigation
├── requirements.txt
├── data/
│   └── sample_data.py        # Sample VOC, insect, plant & bioassay records
├── utils/
│   └── chem_utils.py         # RDKit cheminformatics utilities
└── pages/
    ├── dashboard.py          # Overview statistics & charts
    ├── voc_library.py        # Filterable VOC table + card view
    ├── molecule_explorer.py  # Full cheminformatics profile per compound
    ├── insect_plant.py       # Insect & host plant databases + interaction matrix
    ├── bioassay.py           # Bioassay results, effect sizes, significance
    ├── network.py            # Semiochemical knowledge graph
    └── similarity.py         # Morgan fingerprint Tanimoto similarity search

Features

Feature	Description
VOC Library	Browse/filter VOCs by class, bioactivity, insect, plant
Molecule Explorer	2D structure rendering, RDKit descriptors, radar chart, volatility profile
Insect–Plant DB	Species tables, interaction matrix heatmap
Bioassay Results	Effect size charts, dose–response, p-value significance
Interaction Network	NetworkX + Plotly knowledge graph: VOC↔Insect↔Plant↔Enemy
Similarity Search	Tanimoto search by query SMILES or library compound; full pairwise matrix

Adding Your Own Data

Edit data/sample_data.py and add rows to the VOCS, INSECTS, PLANTS, and BIOASSAYS DataFrames. Each VOC requires at minimum:

• smiles — canonical SMILES string
• name, formula, class
• bioactivity — "Attractant" or "Repellent"
• insect, plant

Tech Stack

• Streamlit — UI framework
• RDKit — Cheminformatics engine (structure rendering, descriptors, fingerprints)
• Plotly — Interactive charts
• NetworkX — Graph/network analysis
• Pandas — Data manipulation

Data Sources & References

Sample data based on published literature including:

• Al-Zahrani et al. (2023), Hassan et al. (2022), Siddiqui et al. (2023)
• James & Price (2004), Turlings & Wäckers (2004)
• PheroBase, PubChem, NIST Chemistry WebBook

Developed as a collaborative research tool for insect–plant VOC interaction research.