A comprehensive cheminformatics solution consisting of:
-
Backend Microservices API that provides cheminformatics functionality through API calls:
- Translating between different machine-readable representations
- Calculating Natural Product (NP) likeliness scores
- Visualizing chemical structures
- Generating descriptors
- Hosting instances of DECIMER for optical chemical structure recognition
-
Modern React Frontend that provides an intuitive user interface for:
- Chemical structure analysis and validation
- Format conversion (SMILES, InChI, IUPAC, etc.)
- 2D and 3D molecular visualization
- Optical Chemical Structure Recognition (OCSR)
- Molecular property calculation
Important Note: STOUT (Smiles-TO-iUpac-Translator) is currently unavailable due to legal issues.
Comprehensive documentation is available at: https://docs.api.naturalproducts.net/
- Production: https://api.naturalproducts.net/latest/docs
- Development: https://dev.api.naturalproducts.net/latest/docs
The frontend application provides a modern, user-friendly interface to the cheminformatics microservices.
-
Chemical Analysis Tools:
- Structure validation and standardization
- Molecular descriptor calculation
- Stereoisomer generation
- Natural product likeness scoring
- Functional group detection (Ertl)
- Tautomer standardization
- HOSE code generation
- Tanimoto similarity calculation
-
Format Conversion:
- SMILES to various chemical formats (InChI, InChIKey, SELFIES, etc.)
- IUPAC name to SMILES conversion
- 2D/3D coordinate generation (Molblock)
-
Molecule Depiction:
- 2D molecule visualization with customizable settings
- Interactive 3D molecule visualization
- Batch depiction for multiple molecules
-
OCSR (Optical Chemical Structure Recognition):
- Convert chemical structure images to SMILES notation
- React 18: Core UI library
- React Router 6: Client-side routing
- Tailwind CSS: Utility-first styling
- Framer Motion: Enhanced UI animations
- Axios: API communication
- React Dropzone: File upload handling
- Component-Based Design: Modular components for reusability and maintainability
- Service Layer: Specialized services for API interaction
- Context API: Global state management for theme, recent molecules, etc.
- Responsive Design: Mobile-first approach with responsive layouts
- Dark/Light Theme: Full theme support with Tailwind dark mode
# Clone the repository
git clone https://github.com/Steinbeck-Lab/cheminformatics-microservice.git
cd cheminformatics-microservice/frontend
# Install dependencies
npm install
# Start development server
npm start
# Build for production
npm run buildFor detailed frontend configuration options, see the Frontend Documentation.
You can run Cheminformatics Microservice in multiple ways:
- As a standalone application using a Python virtual environment
- Via Docker
- Deploy to a Kubernetes cluster using Helm charts
For detailed instructions, please refer to:
View the latest load ramping test results from September 29, 2023: Test Results Discussion
This project is licensed under the MIT License. See the LICENSE file for details.
Chandrasekhar, V., Sharma, N., Schaub, J. et al. Cheminformatics Microservice: unifying access to open cheminformatics toolkits. J Cheminform 15, 98 (2023). https://doi.org/10.1186/s13321-023-00762-4
Venkata, C., Sharma, N., & Rajan, K. (2023). Cheminformatics Microservice (Version v2.6.0) [Computer software]. https://zenodo.org/records/13867839
Cheminformatics Microservice and Natural Products Online are developed and maintained by the Steinbeck group at the Friedrich Schiller University Jena, Germany.
The code for this web application is released under the MIT license. Copyright © CC-BY-SA 2023
Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Project number: 441958208 and ChemBioSys (Project INF) - Project number: 239748522 - SFB 1127.
