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invrotzyme

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Enumerate clash-free enzyme active-site rotamers.

Education & Research#pdb#rosetta#rf-diffusion#pyrosetta#enzyme-design#inverse-rotamer#cst-file
AuthorLiorZ
Version1.0.0
Installs0

System Documentation

What problem does it solve?

Inverse-rotamer assemblies around a Rosetta CST-defined active site are produced to enable rapid, design-ready outputs for downstream enzyme-design pipelines, including RFdiffusionAll-Atom workflows.

Core Features & Use Cases

  • Single-script PyRosetta tool that consumes a CST file and emits PDBs with per-assembly REMARK 666 headers.
  • Supports motif integration, per-CST controls, and stub length configuration to tailor scaffolds for downstream diffusion or Rosetta enzdes steps.
  • Outputs are designed for RFdiffusion All-Atom pipelines as well as Rosetta-based constraints pathways.

Quick Start

Run invrotzyme.py with a CST file and supporting parameter files to generate PDBs ready for RFdiffusionAA.

Dependency Matrix

Required Modules

None required

Components

references

💻 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: invrotzyme
Download link: https://github.com/LiorZ/protein-design-skills/archive/main.zip#invrotzyme

Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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