OpenFE
OfficialPredict relative binding free energy with OpenFE
Software Engineering#protein-ligand interactions#OpenFE#binding free energy#alchemical free energy#free energy calculations
AuthorGenentech
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill automates the process of predicting relative binding free energy using OpenFE, a powerful Python package for alchemical free energy calculations.
Core Features & Use Cases
- Relative Binding Free Energy Calculation: Perform accurate predictions of binding free energies.
- Hybrid and SepTop Protocols: Supports both Hybrid and SepTop protocols for different types of binding energy calculations.
- Network Planning and Execution: Automates the planning and execution of the RBFE calculation network.
Quick Start
Use the OpenFE skill to plan and run the RBFE calculation for a given protein and ligand pair with the Hybrid protocol:
go to /path/to/protein_and_ligand, use OpenFE hybrid
Dependency Matrix
Required Modules
openfekartografopenff-unitsrdkitclickopenmm
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: OpenFE Download link: https://github.com/Genentech/openfe_skill/archive/main.zip#openfe Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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