alterlab-datamol
byalterlab-ieu· 90 skills
Wraps RDKit in a high-level, pandas-friendly datamol interface with sensible defaults for everyday drug discovery — SMILES/SDF loading into DataFrames, molecule standardization, descriptors, fingerprints, Butina clustering, 3D conformer generation, scaffold analysis, and parallel batch processing, returning native rdkit.Chem.Mol objects. Use when running standard cheminformatics pipelines on molecule tables with minimal boilerplate; for low-level control, custom sanitization, or specialized algorithms prefer alterlab-rdkit. Part of the AlterLab Academic Skills suite.
How to install alterlab-datamol?
alterlab-ieu/alterlab-academic-skills/alterlab-datamol
$npx -y skills add alterlab-ieu/alterlab-academic-skills --skill alterlab-datamolInstalls into the current project.
›Prefer a prompt? Paste this to your agent
Run `npx skills use "https://github.com/alterlab-ieu/alterlab-academic-skills" --skill "alterlab-ieu/alterlab-academic-skills/alterlab-datamol"` and follow the generated skill instructions now. Read its complete output, redirecting it to a temporary file first if necessary. Resolve relative paths from the supporting-files directory it provides.
Use the skills in "https://github.com/alterlab-ieu/alterlab-academic-skills" that are relevant to the current task. Run `npx skills add "https://github.com/alterlab-ieu/alterlab-academic-skills"` and select the relevant skills, then follow their instructions.
Related
6 picksType
- azure-kustoQuery and analyze data in Azure Data Explorer (Kusto/ADX) using KQL for log analytics, telemetry, and time series analysis.Jul 2026
- analyticsWhen the user wants to set up, improve, or audit analytics tracking and measurement.Jul 2026
- firecrawl-dashboard-reportingPull metrics from analytics dashboards and internal web tools with Firecrawl browser.Jun 2026
- data-storytellingTransform data into compelling narratives using visualization, context, and persuasive structure.Jul 2026
- data-visualizationCreate effective data visualizations with Python (matplotlib, seaborn, plotly).Jul 2026
- extension-oqlMake a canister's data queryable by the Caffeine Data Intelligence agent.Jul 2026
