Claude Code
Codex
Cursor
GitHub Copilot
Gemini CLIAbout this skill
Generates 3D conformer ensembles using RDKit ETKDGv3 with knowledge-enhanced distance geometry, MMFF94/UFF force-field optimization, CREST + GFN2-xTB semi-empirical refinement, and macrocycle-aware torsion preferences. Provides explicit decision rules for single vs ensemble conformer use, RMSD pruning, energy windows, conformer count, and force-field choice. Use when preparing 3D ligands for docking, generating descriptor input for 3D QSAR, or sampling macrocycle/peptide conformational ensembles.
Quick start
- Copy the install prompt. Use the green button above this README.
- Send it to your agent. Paste it into your coding agent’s chat and send.
- Review the setup. Your agent checks the skill’s instructions, requirements, and installation scope.
Review, license & listing details
This is an imported listing. We haven’t certified its safety, license, or compatibility. Skills may include executable scripts.
Only SKILL.md was scanned. Supporting files and scripts were not checked. No safety grade has been assigned.
0 potential findings · Scanned 11/4/2026 · Scanner 0.2.1
Content SHA-256: 7a876a847cc1b5c09d381aecd9fec0a052c5aa71dbfc5e689e1a15461607641f
About this listing
- Category
- General
- Reported license
- Not specified
- Listing language (estimated)
- English
- Review status
- Not individually reviewed
- Agent compatibility
- Atlas installation supports Claude Code, Codex, and Cursor. Skill-specific dependencies and features are checked during setup.