Metadata-Version: 2.4
Name: mol-adme
Version: 1.0.0
Summary: Offline ADME & BOILED-Egg batch tool for molecules
Home-page: https://pypi.org/project/mol-adme/
Author: Sai Eswar M
Author-email: msaieswar2002@gmail.com
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.10
Description-Content-Type: text/markdown
Requires-Dist: rdkit-pypi==2023.3.1b1
Requires-Dist: pandas>=2.0.3
Requires-Dist: matplotlib>=3.7.1
Dynamic: author
Dynamic: author-email
Dynamic: classifier
Dynamic: description
Dynamic: description-content-type
Dynamic: home-page
Dynamic: requires-dist
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Dynamic: summary

## mol-adme

mol-adme

Offline ADME & BOILED-Egg batch tool for molecules

mol-adme is a command-line tool that calculates ADME descriptors and generates BOILED-Egg plots from SMILES input.
It supports both individual and batch plots for multiple molecules, with customizable LogP options.


## **Installation**
Install directly via pip:
```bash
pip install mol-adme
```
This will install the CLI tool along with all dependencies (rdkit-pypi, pandas, matplotlib).


## **Usage**
Basic command
```bash
mol-adme --input molecules.smi
```

## **Options**

Option	      Description
--input	      Input SMILES file (.smi or .txt) with optional tags
--out	      CSV output file (default: results.csv)
--plots	      Generate individual BOILED-Egg plots for each molecule
--batchplot	  Generate a combined BOILED-Egg plot for all molecules
--plotdir	  Directory to save plots (default: plots)
--logptype	  LogP type for BOILED-Egg and CSV (WLogP or MolLogP)

## Example
```bash 
mol-adme --input molecules_example.smi --plots --batchplot --logptype MolLogP
```
This will generate:
results.csv → ADME descriptors for all molecules
plots/ → individual and batch BOILED-Egg plots

## SMILES Input Format
Each line in the .smi file should contain a SMILES string, optionally followed by tags for naming:

CC(=O)Oc1ccccc1C(=O)O Aspirin
C1=CC=CC=C1 Benzene

The tags after the SMILES string will be used to name individual plots and in the results CSV.

## Features

Calculates common ADME descriptors: MW, LogP, TPSA, HBD, HBA, RB
Lipinski & Veber rule assessment
Generates BOILED-Egg plots for predicting HIA (human intestinal absorption) and BBB (blood-brain barrier) penetration
Supports both individual molecule plots and batch plots
Customizable LogP type: WLogP (default) or MolLogP

