diffdock - DiffDock molecular docking
Predicts protein-small-molecule binding poses from structures or sequences, supports batch screening, and interprets pose confidence without predicting binding affinity.
Tags
Updated: 2026-10-03Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Predict ligand binding poses
- Process protein structures
- Process protein sequences
- Run batch docking
- Screen compound libraries
- Generate confidence scores
- Rank docking predictions
- Export analysis summaries
Inputs
- Protein PDB files
- Protein amino acid sequences
- Ligand SMILES strings
- Ligand SDF files
- Ligand MOL2 files
- Batch input CSV files
- Inference configuration files
- Protein embedding files
Outputs
- Ranked ligand pose SDF files
- Pose confidence scores
- Docking result directories
- Analysis summaries
- Exported result CSV files
Requirements
- DiffDock repository
- Python 3.9 environment
- RDKit
- PyTorch and PyTorch Geometric
- ESM dependencies
- Required runtime permissions
- Optional CUDA GPU