databuster

Name	databuster JSON
Version	0.2.1 JSON
	download
home_page	None
Summary	A comprehensive chemical compound analysis platform for drug discovery research, developed by Suneel Kumar BVS, Ph.D., ATOMICAS AI SOLUTIONS PRIVATE LIMITED (https://theatomicas.io)
upload_time	2024-12-30 18:01:09
maintainer	None
docs_url	None
author	Suneel Kumar BVS, Ph.D.
requires_python	>=3.11
license	MIT License Copyright (c) 2024 Suneel Kumar BVS, Ph.D., ATOMICAS AI SOLUTIONS PRIVATE LIMITED 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 pre=processing through advanced computational chemistry tools.

## Developed By

Suneel Kumar BVS, Ph.D.  
ATOMICAS AI SOLUTIONS PRIVATE LIMITED  
Website: https://theatomicas.io  
Contact: suneel@theatomicas.io, suneelkumar.bvs@gmail.com

## Official Repo
https://github.com/suneelbvs/databuster

## Overview

DataBuster is a powerful platform designed to deep-dive into the datasets and to provide comprehensive analysis of chemical datasets. It provides advanced cheminformatics capabilities to provide an intuitive and powerful analysis which ultimately helps the users to understand the dataset better, to preprocess the dataset for modelling.

## 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

### Command Line Interface (CLI)

The tool provides a powerful command-line interface for batch processing and automation.

#### Basic Usage

Usage Examples
-------------
```bash
1. Basic analysis with all features:
   python databuster.py analyze input.csv --smiles-column "SMILES"

2. Specific analysis types using short aliases:
   python databuster.py analyze input.csv --smiles-column "SMILES" --analysis-types d m
   (d: duplicates, m: molecular descriptors)

3. Export results to custom location:
   python databuster.py analyze input.csv --smiles-column "SMILES" --output results.csv

4. Run all available analyses:
   python databuster.py analyze input.csv --smiles-column "SMILES" --analysis-types all
```

## License

This project is licensed under the MIT License - see the LICENSE file for details.

## Future Developments, and Feedback

Write to suneel@theatomicas.io for any feedback, ideas to implement, and collaborate.

## Citation

In progress, will update the details by Jan 15, 2025

            

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    "description": "# DataBuster\n\nA sophisticated chemical compound analysis platform for drug discovery research and molecular data pre=processing through advanced computational chemistry tools.\n\n## Developed By\n\nSuneel Kumar BVS, Ph.D.  \nATOMICAS AI SOLUTIONS PRIVATE LIMITED  \nWebsite: https://theatomicas.io  \nContact: suneel@theatomicas.io, suneelkumar.bvs@gmail.com\n\n## Official Repo\nhttps://github.com/suneelbvs/databuster\n\n## Overview\n\nDataBuster is a powerful platform designed to deep-dive into the datasets and to provide comprehensive analysis of chemical datasets. It provides advanced cheminformatics capabilities to provide an intuitive and powerful analysis which ultimately helps the users to understand the dataset better, to preprocess the dataset for modelling.\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### Command Line Interface (CLI)\n\nThe tool provides a powerful command-line interface for batch processing and automation.\n\n#### Basic Usage\n\nUsage Examples\n-------------\n```bash\n1. Basic analysis with all features:\n   python databuster.py analyze input.csv --smiles-column \"SMILES\"\n\n2. Specific analysis types using short aliases:\n   python databuster.py analyze input.csv --smiles-column \"SMILES\" --analysis-types d m\n   (d: duplicates, m: molecular descriptors)\n\n3. Export results to custom location:\n   python databuster.py analyze input.csv --smiles-column \"SMILES\" --output results.csv\n\n4. Run all available analyses:\n   python databuster.py analyze input.csv --smiles-column \"SMILES\" --analysis-types all\n```\n\n## License\n\nThis project is licensed under the MIT License - see the LICENSE file for details.\n\n## Future Developments, and Feedback\n\nWrite to suneel@theatomicas.io for any feedback, ideas to implement, and collaborate.\n\n## Citation\n\nIn progress, will update the details by Jan 15, 2025\n",
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