Agent skill · software engineering · hkuds
cli-anything-unimol-tools
Interactive CLI for Uni-Mol molecular property prediction training and inference workflows.
Why this skill is useful
Adds specific commands and workflows for molecular property prediction that the AI wouldn't reliably generate on its own.
What it needs
Requires python, pytorch installed locally. About 2k tokens when loaded. Last updated 2026-08-03. 46,739 stars on the source repository.
What this skill does
Uni-Mol Tools - Molecular Property Prediction CLI Package: cli-anything-unimol-tools Command: python3 -m clianything.unimoltools Description Interactive CLI for training and inference of molecular property prediction models using Uni-Mol Tools. Supports 5 task types: binary classification, regression, multiclass, multilabel classification, and multilabel regression. Key Features Project Management: Organize experiments with named projects 5 Task Types: Classification, regression, multiclass, multilabel variants Model Tracking: Automatic performance history and rankings Smart Storage: Analyze usage and clean up underperformers JSON API: Full automation support with --json flag Common Commands Project Management Training Model Management Storage & Cleanup Prediction Data Format CSV files must contain: SMILES column: Molecular structures in SMILES format Target column(s): Values to predict (name specified via --target-col) Example: Task Types 1. classification: Binary classification (0/1) 2. regression: Continuous value prediction 3. multiclass: Multiple class classification 4. multilabelclassification: Multiple binary labels 5. multilabelregression: Multiple continuous values JSON Mode Add --json flag to any command for machine-readable output: Output format: Interactive Mode Launch without commands for interactive REPL: Features: Tab completion Command history Contextual help Project state persistence Test Data Example datasets available at: https://github.com/545487677/CLI-Anything-unimol-tools/tree/main/unimoltools/examples Includes data for all 5 task types. …
How to use it
Reference it in AdaL, Claude Code, Cursor or any coding agent — nothing to install:
@skills hkuds/unimol_tools