molclaw-run-bioemu
OfficialGenerate BioEmu ensembles and extract structures
Education & Research#pdb#structure-extraction#bioemu#conformational-sampling#ensemble-extraction#sidechain-relaxation#sequence-sampling
AuthorInternScience
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Enables automated generation of conformational ensembles from sequence inputs using BioEmu and extraction of per-frame structures for downstream conformation analysis, removing manual handling of trajectories and topology files.
Core Features & Use Cases
- Sequence-driven sampling: Run BioEmu on sequence strings or FASTA/A3M inputs to produce multiple conformational samples.
- Per-frame structure extraction: Export individual PDBs, merged multi-model PDBs, and ensemble statistics for downstream workflows.
- Operational controls & validation: Supports dry-run validation, configurable sample counts, optional sidechain relaxation, NPZ extraction, and merged export modes; ideal for ensemble analysis, structure-based modeling, and reproducible benchmarking.
Quick Start
Run BioEmu sampling for sequence GYDPETGTWG with 5 samples and then extract individual PDBs from the produced run directory for local download and verification.
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-run-bioemu Download link: https://github.com/InternScience/MolClaw/archive/main.zip#molclaw-run-bioemu Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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