> ## Documentation Index
> Fetch the complete documentation index at: https://docs.kalarislabs.com/llms.txt
> Use this file to discover all available pages before exploring further.

# diffdock — AI agent skill for chemistry and drug discovery

> DiffDock and DiffDock-L molecular docking.

# `diffdock`

> DiffDock and DiffDock-L molecular docking. Use for protein-small-molecule pose prediction from PDB or sequence plus SMILES/SDF/MOL2, batch docking, virtual screening, and pose-confidence interpretation. Not for binding affinity prediction.

**Category:** [chemistry-and-drug-discovery](/research-agent-skills/skills#chemistry-and-drug-discovery) · **License:** MIT · **Version:** 1.3

## Install

```bash theme={null}
npx research-agent-skills install diffdock
npx skills add KalarisLabs/research-agent-skills --skill diffdock
```

## When to use it

DiffDock and DiffDock-L molecular docking. Use for protein-small-molecule pose prediction from PDB or sequence plus SMILES/SDF/MOL2, batch docking, virtual screening, and pose-confidence interpretation. Not for binding affinity prediction.

## Full playbook

Read [SKILL.md](https://github.com/KalarisLabs/research-agent-skills/blob/main/skills/diffdock/SKILL.md) for the complete workflow, references and any scripts. The agent installer copies the full skill folder.


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