Predict small-molecule binding poses with DiffDock-L (Corso et al. 2023/2024, github.com/gcorso/DiffDock) — blind diffusion docking that places a ligand into a protein pocket without a predefined search box and ranks the samples with a learned confidence model. Reach for this skill to dock a SMILES or SDF against a PDB, to generate ranked 3D poses for a small fragment library, or to get a starting pose for downstream rescoring. DiffDock predicts geometry, not affinity.
How to install diffdock?
xuzhougeng/wisp-science/diffdock
$npx -y skills add xuzhougeng/wisp-science --skill diffdockInstalls into the current project.
›Prefer a prompt? Paste this to your agent
Run `npx skills use "https://github.com/xuzhougeng/wisp-science" --skill "xuzhougeng/wisp-science/diffdock"` and follow the generated skill instructions now. Read its complete output, redirecting it to a temporary file first if necessary. Resolve relative paths from the supporting-files directory it provides.
Use the skills in "https://github.com/xuzhougeng/wisp-science" that are relevant to the current task. Run `npx skills add "https://github.com/xuzhougeng/wisp-science"` and select the relevant skills, then follow their instructions.
Related
6 picksType
- azure-aiUse for Azure AI: Search, Speech, OpenAI, Document Intelligence. Helps with search, vector/hybrid search, speech-to-text, text-to-speech, transcription, OCR.Jul 2026
- ai-research-exploreRigor Explore compatible skill slug for meaningful and potentially novel deep learning research candidates.Jul 2026
- ai-research-reproductionRigor Reproduce compatible skill slug for README-first deep learning repository reproduction.Jul 2026
- explore-codeRigor Improve implementation leaf skill for auditable candidate implementation in deep learning research repositories.Jul 2026
- run-trainRigor Train skill for deep learning research repositories. Use when a documented or selected training command should be run conservatively for startup…Jul 2026
- explore-runRigor Improve / Rigor Explore run leaf skill for bounded exploratory evidence in deep learning research repositories.Jul 2026
