hzacode / cheminformant

Streamlining the retrieval and integration of chemical compound data from PubChem.

ChemInformant

ChemInformant is a Python-based project aimed at facilitating the retrieval and integration of chemical compound information from the PubChem database. It provides a set of tools for fetching compound identifiers, chemical properties, and integrating this data with additional sources, making it invaluable for researchers, educators, and anyone interested in chemical informatics.

Features

• Compound Identification: Retrieve unique identifiers (CIDs) for chemical compounds based on their names.
• Chemical Properties: Fetch various chemical properties including CAS numbers, molecular formulas, and more.
• Synonyms and Descriptions: Access detailed descriptions and synonyms for a wide range of compounds.
• Data Integration: Combine chemical compound data from PubChem with external data sources seamlessly.
• Data Saving: Functionality to save the integrated data back to a server for further use.

Getting Started

Prerequisites

• Python 3.6 or higher
• pip for installing dependencies

Installation

1. Clone the repository to your local machine:

   git clone https://github.com/HzaCode/ChemInformant.git
   

2. Navigate to the project directory:

   cd ChemInformant
   

3. Install the required dependencies:

   pip install -r requirements.txt
   

Usage

The project is structured into modules, each serving a specific functionality within the data retrieval and integration process:

• src/api_helpers.py: Functions for direct interaction with the PubChem API.
• src/compound_details.py: Aggregates detailed information about compounds from various sources.
• src/drug_data_integration.py: Demonstrates fetching drug names from a server, retrieving their details, and saving the data.

To see the project in action, refer to the example script provided in the examples directory:

python examples/example_usage.py

Contributing

Contributions are what make the open-source community such an amazing place to learn, inspire, and create. Any contributions you make are greatly appreciated.

1. Fork the Project
2. Create your Feature Branch (git checkout -b feature/AmazingFeature)
3. Commit your Changes (git commit -m 'Add some AmazingFeature')
4. Push to the Branch (git push origin feature/AmazingFeature)
5. Open a Pull Request

License

Distributed under the MIT License. See LICENSE for more information.

Contact

Project Link: https://github.com/HzaCode/ChemInformant