molclaw-fpocket-toolkit-base

To detect ligand binding pockets from a PDB file, you need to run pocket detection tools that parse protein structures and return pocket descriptors like scores, centers, and sizes. This Skill automates that process and preserves fpocket run artifacts for downstream docking preparation.

The minimum docking box size for virtual screening generated from protein binding pockets is 25.0 Å per dimension. This Skill enforces this docking safety rule when converting pocket dimensions to docking boxes to ensure reliable inputs.

Yes, you can filter protein binding pockets by druggability scores in structure-based analysis. This Skill supports druggability threshold filtering and top-N selection to identify the most relevant pockets from your protein structure.

Yes, fpocket works with mmCIF files for molecular screening workflows. This Skill accepts both local PDB and mmCIF inputs to detect binding pockets and return parsed descriptors for structure-based analysis.

To get fpocket output files and pocket descriptors for downstream analysis, run pocket detection on your protein structure. This Skill parses the pocket descriptors and preserves all fpocket run artifacts in an organized output directory.