molclaw-drug-likeness
OfficialCompute QED and Lipinski rule violations.
Education & Research#cheminformatics#drug-likeness#smiles#qed#lipinski-rule-of-five#molecular-screening
AuthorInternScience
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill automates the calculation of drug-likeness metrics from SMILES strings, providing standardized QED scores and counts of Lipinski Rule of Five violations to support rapid candidate triage and screening.
Core Features & Use Cases
- Batch scoring: Accepts lists of SMILES and returns per-molecule metrics including QED and Lipinski violation counts.
- Screening & filtering: Enables filtering and ranking of candidate molecules in virtual screening and optimization workflows.
- Integration-ready: Designed to be invoked programmatically within agent pipelines for deterministic feature extraction.
Quick Start
Ask the skill to compute QED scores and Lipinski Rule of Five violation counts for the following SMILES: [SMILES1, SMILES2, ...].
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 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: molclaw-drug-likeness Download link: https://github.com/InternScience/MolClaw/archive/main.zip#molclaw-drug-likeness Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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