README.md

metadata

title: AI Drug Designer
emoji: 🏢
colorFrom: indigo
colorTo: blue
sdk: docker
app_file: app.py
pinned: false
license: mit
short_description: A simple AI-driven de novo drug screening app

AI Drug Designer App

This is a Docker-based Streamlit app for de novo drug screening using RDKit.

Features

• Upload SMILES molecules
• Compute QED, MW, logP, H-bond counts
• Validate with Lipinski Rule-of-5
• Simulate SA Score
• Visualize molecules with legends