Metadata-Version: 2.1
Name: admetscore
Version: 1.0.1
Summary: The ADMETSCORE is a software that aims to facilitate the ADMET analysis of molecules resulting from pharmacophore research.
Author: Julio Cesar Xavier
Author-email: jcaxavier2@gmail.com
Requires-Python: >=3.10,<4.0
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Requires-Dist: XlsxWriter (>=3.2.0,<4.0.0)
Requires-Dist: numpy (==1.26.4)
Requires-Dist: openpyxl (>=3.1.5,<4.0.0)
Requires-Dist: pandas (>=2.2.2,<3.0.0)
Requires-Dist: rdkit (>=2023.9.3,<2024.0.0)
Requires-Dist: selenium (>=4.23.1,<5.0.0)
Requires-Dist: webdriver-manager (>=4.0.2,<5.0.0)
Description-Content-Type: text/markdown

# ADMETSCORE

## summary
- [Installation](#Installation)
- [Usage](#Usage)
  - [COMMANDS](#COMMANDS)
  - [OPTIONS](#OPTIONS)

## Installation

Go to the pip_install folder and download the .whl file with the latest version. The file will have the following name, changing only the version part: admetscore-version-py3-none-any.whl.
For further explanations this [folder](https://drive.google.com/drive/folders/15bk7o-0kES7QtORbMgVqBEI7S-RQ4V-x) contains the manual.

## Usage
Admetscore is a software that automates the comparison of ADMET analyses between molecules. It accepts molecules in .sdf files and performs analyses on ADMETlab 3.0, assigning scores from 0 to 10 for ADMET properties based on the site's classification. The tool ranks the molecules by their overall score and generates a spreadsheet with IDs, SMILES, scores, and ADMET details, using colors to indicate the quality of the analyzed parameters, making the results easier to interpret.

### COMMANDS

```bash
admetscore --search [search for sdf files in the current directory] [OPTIONS]
```

```bash
admetscore -i [PATH TO THE SDF] [OPTIONS] 
```

```bash
admetscore split -i [PATH TO THE SDF] [OPTIONS] 
```

```bash
admetscore evaluate -i [PATH TO THE CSV FILE] -s [PATH TO THE SDF] [OPTIONS]
```

### OPTIONS
- `-n, --batch_number`: Use this parameter to specify the number of molecules in each partition. By default, the tool will create partitions with 299 molecules.
- `-ps, --pharmit_score_docking:`Use this parameter to partition the sdf from the specified docking score. This will reduce the number of partitions created, since by default the entire SDF file is partitioned.
- `-t, --best_hits_number`: Specify the number of top-scoring molecules you want to view. The spreadsheet will be non-cumulative and a separate file will be created in the score folder. By default, a spreadsheet is created with the 50 best results.


## Change logs


* Version 1.0.1 - Release Date: 10/09/2024

  --- Key Features ---
  
Evaluate module: The possibility of running the evaluate module without the sdf file.

Spreadsheet: Creation of a new column called match, this column says which method was used to merge the information from the SDF file with the CSV file coming from AdmetLab.

* Version 1.0.0 - Release Date: 02/09/2024

  --- Key Features ---

SDF Files: Import of SDF format files for molecule analysis.

ADMET Analysis: Perform ADMET analysis for multiple molecules using the ADMETlab 3.0 site.

Spreadsheet: Generate spreadsheets with molecule IDs, performance scores, detailed ADMET parameters, and molecule rankings.
Color Visualization: Implemented color-coding system to highlight the quality of ADMET parameters in the spreadsheets.

Documentation and Help: Basic documentation included, with help texts for each parameter.

