molclaw-equiscore-tool
OfficialFast end-to-end pocket extraction and scoring
Education & Research#scoring#cheminformatics#docking#virtual-screening#gpu-inference#equiscore#pocket-extraction
AuthorInternScience
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Automates the extraction of binding pockets from docking outputs and the scoring/ranking of ligand-pocket pairs so researchers can convert docking results into prioritized candidate lists without manual preprocessing.
Core Features & Use Cases
- Pocket extraction: Split docking-result SDFs into single-molecule SDFs and generate pocket folders ready for screening.
- EquiScore screening: Batch GPU-enabled scoring that produces per-pocket CSV predictions and summary statistics for ranking and enrichment-style filtering.
- End-to-end pipeline: One-click workflow that runs pocket extraction then screening and returns organized run directories, making it suitable for virtual screening, hit prioritization, and downstream validation workflows.
Quick Start
Run the EquiScore pipeline on a docking-result SDF and receptor PDB to obtain a ranked prediction CSV and organized run directory.
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-equiscore-tool Download link: https://github.com/InternScience/MolClaw/archive/main.zip#molclaw-equiscore-tool 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 471,000+ vetted skills library on demand.