admetscore

ADMETSCORE

summary

• Installation
• Usage
  • COMMANDS
  • 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 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

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

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

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

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.