Datamol
Skill Verifiziert AktivPythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.
To provide a simplified, Pythonic interface to RDKit for standard drug discovery workflows, making complex cheminformatics operations more accessible and efficient.
Funktionen
- Simplified RDKit interface
- Molecular parsing and standardization
- Descriptor and fingerprint computation
- 3D conformer generation and analysis
- Clustering, visualization, and I/O capabilities
Anwendungsfälle
- Parsing SMILES and standardizing molecular structures
- Computing molecular descriptors and fingerprints for analysis
- Generating and analyzing 3D conformations
- Performing virtual screening and lead optimization workflows
Nicht-Ziele
- Replacing RDKit for advanced control or custom parameters
- Handling highly specialized or non-standard cheminformatics tasks
- Providing a standalone application; requires integration into an AI agent
Workflow
- Load molecules from various formats (SMILES, SDF, CSV, etc.)
- Standardize and sanitize molecules
- Compute molecular descriptors and properties
- Generate molecular fingerprints and calculate similarity
- Cluster molecules or select diverse subsets
- Generate and analyze 3D conformers
- Visualize molecules, conformers, or SAR data
Praktiken
- Cheminformatics best practices
- Data standardization
- Molecular property analysis
- 3D structure generation
Voraussetzungen
- Python 3.11+ (3.12+ recommended)
- uv package manager
- Agent supporting Agent Skills standard
Scope
- info:Tool surface sizeThe datamol skill itself is not a collection of tools, but rather a set of functions. Evaluating tool surface size is not directly applicable.
Installation
npx skills add K-Dense-AI/claude-scientific-skillsFührt das Vercel skills CLI (skills.sh) via npx aus — benötigt Node.js lokal und mindestens einen installierten skills-kompatiblen Agent (Claude Code, Cursor, Codex, …). Setzt voraus, dass das Repo dem agentskills.io-Format folgt.
Qualitätspunktzahl
VerifiziertVertrauenssignale
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