Is bioactivity data available through this skill?

Yes, it provides functions to access biological activity data from screening assays, including activity outcomes and biological target identifications.

Do I need an API key to use the PubChem skill?

No, PubChem's PUG-REST API is freely accessible without an API key, though the skill implements recommended rate limits to ensure reliable access.

Can I search for compounds using SMILES strings?

Yes, the skill fully supports SMILES, InChI, chemical names, and molecular formulas for precise compound identification and retrieval.

What specific molecular properties can I retrieve?

You can access a wide range of data including molecular weight, XLogP, TPSA, hydrogen bond donor/acceptor counts, rotatable bond counts, and IUPAC names.

Does this skill support batch processing of chemicals?

Absolutely. You can utilize the included Python scripts to retrieve properties and data for multiple compounds simultaneously, making it suitable for large-scale screening.

PubChem Database Explorer

Name: PubChem Database Explorer
Author: ricable

byricable

•

Data Science & ML

Accesses and analyzes chemical data from the world's largest open chemical database using PUG-REST and PubChemPy.

The PubChem Database skill integrates one of the most comprehensive chemical resources directly into the Claude environment, enabling researchers and developers to query over 110 million compounds. It provides a robust interface for searching chemical structures, retrieving molecular properties like molecular weight and XLogP, performing complex similarity or substructure searches, and accessing detailed bioactivity data. This skill is ideal for cheminformatics tasks, drug discovery pipelines, and automated chemical property analysis within AI-driven workflows, bridging the gap between large-scale chemical data and intelligent agentic behavior.

Key Features

01Comprehensive bioactivity data access and biological assay result summaries

021 GitHub stars

03Multi-format chemical structure searching via Name, CID, SMILES, InChI, and Formula

04Advanced structural similarity and substructure search capabilities

05Automatic chemical format conversion and 2D structure image generation

06Detailed molecular property retrieval for physical, chemical, and topological descriptors

Use Cases

01Generating chemical datasets for machine learning property prediction models

02Mapping chemical structures to biological targets and specific assay outcomes

03Automating drug-likeness screening workflows using Lipinski's Rule of Five

What are Skills?·How to Install

Install with 🐟 Skill.Fish

npx skillfish add ricable/ultimate-ai-agent pubchem-database

For use in Claude.ai and ChatGPT

Download Skill