mol-adme 1.0.0

Offline ADME & BOILED-Egg batch tool for molecules

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:

pip install mol-adme

This will install the CLI tool along with all dependencies (rdkit-pypi, pandas, matplotlib).

Usage

Basic command

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

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