molclaw-fpocket

What problem does it solve?

Detect and characterize binding pockets in protein structures to identify optimal sites for small-molecule docking and virtual screening, removing manual pocket selection and standardizing pocket descriptors.

Core Features & Use Cases

• Automated pocket detection using fpocket with parsed, structured pocket descriptors including scores, centers, volumes, residue contacts, and atom-level counts.
• Filtering and selection utilities such as top-N ranking and druggability thresholding to narrow candidate sites for docking workflows.
• Practical enforcement for downstream docking: ensure a minimum docking box size of 25.0 Å per dimension to avoid undersized search volumes.
• Use Case: prepare a repaired PDB file for virtual screening by detecting pockets, filtering by druggability, and exporting the best pocket coordinates and metadata for docking.

Quick Start

Use molclaw-fpocket to detect and rank pockets from protein.pdb and return parsed pocket descriptors with a druggability filter of 0.2 and top_n set to 5.