protein-docking-configurator

Prepare input files for molecular docking software, automatically determine Grid Box center and size. Supports AutoDock Vina, AutoDock4, and other mainstream docking tools.

0.99x

Quality

66%

Does it follow best practices?

Impact

99%

0.99x

Average score across 3 eval scenarios

Securityby

Passed

No known issues

Optimize this skill with Tessl

npx tessl skill review --optimize ./scientific-skills/Data analysis/protein-docking-configurator/SKILL.md

Evaluation results

100%

Virtual Screening Grid Box Setup for Kinase Target

Vina config from active site residues

Criteria

Without context

With context

Script invocation

100%

Active site flag

100%

Residue chain format

100%

Software flag vina

100%

Exhaustiveness value

100%

Center coordinates present

100%

Size fields present

100%

Minimum box size

100%

Receptor entry

100%

Ligand entry

100%

97%

-3%

AutoDock4 Grid Preparation for Bromodomain Docking Campaign

AutoDock4 GPF from reference ligand

Criteria

Without context

With context

Script invocation

100%

62%

Reference ligand flag

100%

Software autodock4

100%

GPF file extension

100%

Spacing value

100%

Even npts values

100%

Minimum npts

100%

Receptor atom types

100%

Ligand atom types with Cl

100%

Gridcenter field

100%

Automated Docking Configuration Pipeline

Python module DockingConfigurator API

Criteria

Without context

With context

Correct import path

100%

No subprocess usage

100%

DockingConfigurator instantiation

100%

Site or ligand method

100%

write_vina_config call

100%

write_autodock4_gpf call

100%

Exhaustiveness 32

100%

Spacing 0.375

100%

Vina config output

100%

AutoDock4 GPF output

100%

Repository: aipoch/medical-research-skills
Commit: ca9aaa4

Evaluated: about 1 month ago
Agent: Claude Code
Model: Claude Sonnet 4.6

Table of Contents

Virtual Screening Grid Box Setup for Kinase Target AutoDock4 Grid Preparation for Bromodomain Docking Campaign Automated Docking Configuration Pipeline

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