semvec/pypi-packages huggingface dataset:
bloptools 0.7.1
Beamline optimization with machine learning
Requires Python: >=3.9

=========
blop
=========

.. image:: https://github.com/NSLS-II/blop/actions/workflows/testing.yml/badge.svg
   :target: https://github.com/NSLS-II/blop/actions/workflows/testing.yml


.. image:: https://img.shields.io/pypi/v/bloptools.svg
        :target: https://pypi.python.org/pypi/bloptools

.. image:: https://img.shields.io/conda/vn/conda-forge/bloptools.svg
        :target: https://anaconda.org/conda-forge/bloptools

Beamline Optimization Tools

* Free software: 3-clause BSD license
* Documentation: https://NSLS-II.github.io/blop.
admetscore 1.0.1
The ADMETSCORE is a software that aims to facilitate the ADMET analysis of molecules resulting from pharmacophore research.
Requires Python: <4.0,>=3.10

# 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.
mdminify 0.1.0
Minifying and restoring markdown files by stripping unnecessary elements and reformatting content
Requires Python: >=3.8

# mdminify

[![PyPI - Version](https://img.shields.io/pypi/v/mdminify.svg)](https://pypi.org/project/mdminify)
[![PyPI - Python Version](https://img.shields.io/pypi/pyversions/mdminify.svg)](https://pypi.org/project/mdminify)
[![Build Status](https://github.com/kadykov/mdminify/actions/workflows/ci.yml/badge.svg)](https://github.com/kadykov/mdminify/actions/workflows/ci.yml)
[![codecov](https://codecov.io/gh/kadykov/mdminify/branch/main/graphs/badge.svg)](https://codecov.io/github/kadykov/mdminify)
-----

A Python tool for minifying and restoring markdown files by stripping unnecessary elements and reformatting content

## Table of Contents

- [Installation](#installation)
- [License](#license)

## Installation

```console
pip install mdminify
```

## License

`mdminify` is distributed under the terms of the [MIT](https://spdx.org/licenses/MIT.html) license.