pose-validation
CommunityEnsure the validity of protein-ligand poses in AI docking outcomes.
Education & Research#computational chemistry#protein-ligand docking#pose validation#AI docking#chemical biology
Authorpradyumnasagar
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Validates docked protein-ligand poses for physical validity and energy reasonableness, ensuring accurate and reliable AI docking results.
Core Features & Use Cases
- Pose Validation: Utilizes PoseBusters to check geometric constraints and energy values of docked poses.
- Energy Reasonableness: Quantifies ligand strain in a docked pose and ranks candidates based on total strain.
- Use Case: After AI docking, use this skill to filter out poses with high strain energy, ensuring only valid and useful poses are analyzed further.
Quick Start
Run the pose-validation skill with the input files 'predicted.sdf' (ligand) and 'receptor.pdb' (receptor) to validate the poses.
Dependency Matrix
Required Modules
posebustersrdkitpandasposecheck
Components
scriptsreferences
💻 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: pose-validation Download link: https://github.com/pradyumnasagar/open-research-skills/archive/main.zip#pose-validation Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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