adme-prediction
OfficialPredict ADME properties of molecules with ML.
AuthorInternScience
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Predict ADME properties of small molecules from SMILES strings to accelerate early-stage drug discovery by rapidly evaluating pharmacokinetic traits.
Core Features & Use Cases
- Morgan fingerprint-based predictions using Random Forest models for six key ADME properties: Caco-2 permeability, PAMPA, HIA, Pgp inhibition, Bioavailability, and Lipophilicity.
- CLI and Python API support for single and batch predictions, enabling integration into existing pipelines and notebooks.
- Real-world scenario: screen a library of SMILES to filter candidates with favorable permeability and oral bioavailability before synthesis.
Quick Start
Use the adme-prediction skill to predict ADME properties for a given SMILES string.
Dependency Matrix
Required Modules
rdkitscikit-learnnumpypandastdc
Components
scripts
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: adme-prediction Download link: https://github.com/InternScience/ChemClaw/archive/main.zip#adme-prediction Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
Agent Skills Search Helper
Install a tiny helper to your Agent, search and equip skill from 510,000+ vetted skills library on demand.