| Name | databuster JSON |
| Version |
0.1.0
JSON |
| download |
| home_page | None |
| Summary | A comprehensive chemical compound analysis platform for drug discovery research |
| upload_time | 2024-12-17 03:21:14 |
| maintainer | None |
| docs_url | None |
| author | DataBuster Team |
| requires_python | >=3.11 |
| license | MIT License Copyright (c) 2024 DataBuster Team Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. |
| keywords |
chemistry
drug-discovery
molecular-analysis
chemical-compounds
cheminformatics
databuster
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# DataBuster
A sophisticated chemical compound analysis platform for drug discovery research and molecular data processing through advanced computational chemistry tools.
## Overview
DataBuster is a powerful platform designed to revolutionize drug discovery research through comprehensive chemical compound analysis. It combines modern web technologies with advanced cheminformatics capabilities to provide an intuitive and powerful analysis environment.
## Features
- Structure analysis
- Molecular descriptors calculation
- Duplicate detection
- Chirality analysis
- Salt detection
- Structure standardization
- Batch processing
- Command-line interface
## Installation
```bash
pip install databuster
```
## Usage
### Web Interface
Start the web interface:
```bash
streamlit run main.py
```
### Command Line Interface (CLI)
The tool provides a powerful command-line interface for batch processing and automation.
#### Basic Usage
1. Analyze compounds with all features:
```bash
python cli.py analyze input.csv --smiles-column "SMILES"
```
2. Run specific analysis types:
```bash
python cli.py analyze input.csv --smiles-column "SMILES" --analysis-types "Duplicate Detection" "Molecular Descriptors"
```
3. Export results to custom location:
```bash
python cli.py analyze input.csv --smiles-column "SMILES" --output results.csv
```
4. Process with specific batch size:
```bash
python cli.py analyze input.csv --smiles-column "SMILES" --batch-size 1000
```
#### CLI Options
```
usage: cli.py analyze [-h] --smiles-column SMILES_COLUMN
[--analysis-types ANALYSIS_TYPES [ANALYSIS_TYPES ...]]
[--output OUTPUT] [--batch-size BATCH_SIZE]
[--log-level {DEBUG,INFO,WARNING,ERROR}]
input_file
positional arguments:
input_file Input CSV file containing compound data
options:
-h, --help show this help message and exit
--smiles-column SMILES_COLUMN
Name of the column containing SMILES strings
--analysis-types ANALYSIS_TYPES [ANALYSIS_TYPES ...]
Types of analysis to perform
--output OUTPUT Output file path for analysis results
--batch-size BATCH_SIZE
Number of compounds to process in each batch
--log-level {DEBUG,INFO,WARNING,ERROR}
Set the logging level
```
## Development
### Setup Development Environment
1. Clone the repository:
```bash
git clone https://github.com/yourusername/chemical-analysis-tool.git
cd chemical-analysis-tool
```
2. Install development dependencies:
```bash
pip install -e ".[dev]"
```
### Running Tests
```bash
pytest tests/
```
## License
This project is licensed under the MIT License - see the LICENSE file for details.
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"description": "# DataBuster\n\nA sophisticated chemical compound analysis platform for drug discovery research and molecular data processing through advanced computational chemistry tools.\n\n## Overview\n\nDataBuster is a powerful platform designed to revolutionize drug discovery research through comprehensive chemical compound analysis. It combines modern web technologies with advanced cheminformatics capabilities to provide an intuitive and powerful analysis environment.\n\n## Features\n\n- Structure analysis\n- Molecular descriptors calculation\n- Duplicate detection\n- Chirality analysis\n- Salt detection\n- Structure standardization\n- Batch processing\n- Command-line interface\n\n## Installation\n\n```bash\npip install databuster\n```\n\n## Usage\n\n### Web Interface\n\nStart the web interface:\n\n```bash\nstreamlit run main.py\n```\n\n### Command Line Interface (CLI)\n\nThe tool provides a powerful command-line interface for batch processing and automation.\n\n#### Basic Usage\n\n1. Analyze compounds with all features:\n```bash\npython cli.py analyze input.csv --smiles-column \"SMILES\"\n```\n\n2. Run specific analysis types:\n```bash\npython cli.py analyze input.csv --smiles-column \"SMILES\" --analysis-types \"Duplicate Detection\" \"Molecular Descriptors\"\n```\n\n3. Export results to custom location:\n```bash\npython cli.py analyze input.csv --smiles-column \"SMILES\" --output results.csv\n```\n\n4. Process with specific batch size:\n```bash\npython cli.py analyze input.csv --smiles-column \"SMILES\" --batch-size 1000\n```\n\n#### CLI Options\n\n```\nusage: cli.py analyze [-h] --smiles-column SMILES_COLUMN\n [--analysis-types ANALYSIS_TYPES [ANALYSIS_TYPES ...]]\n [--output OUTPUT] [--batch-size BATCH_SIZE]\n [--log-level {DEBUG,INFO,WARNING,ERROR}]\n input_file\n\npositional arguments:\n input_file Input CSV file containing compound data\n\noptions:\n -h, --help show this help message and exit\n --smiles-column SMILES_COLUMN\n Name of the column containing SMILES strings\n --analysis-types ANALYSIS_TYPES [ANALYSIS_TYPES ...]\n Types of analysis to perform\n --output OUTPUT Output file path for analysis results\n --batch-size BATCH_SIZE\n Number of compounds to process in each batch\n --log-level {DEBUG,INFO,WARNING,ERROR}\n Set the logging level\n```\n\n## Development\n\n### Setup Development Environment\n\n1. Clone the repository:\n```bash\ngit clone https://github.com/yourusername/chemical-analysis-tool.git\ncd chemical-analysis-tool\n```\n\n2. Install development dependencies:\n```bash\npip install -e \".[dev]\"\n```\n\n### Running Tests\n\n```bash\npytest tests/\n```\n\n## License\n\nThis project is licensed under the MIT License - see the LICENSE file for details.\n",
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