Can I search for compounds using SMILES strings?

Yes, the skill supports searching by SMILES, InChI, chemical names, molecular formulas, and PubChem CIDs.

Does this skill require a PubChem API key?

No, PubChem's PUG-REST API is publicly accessible, though the skill is programmed to respect rate limits to ensure stable access.

What kind of molecular properties can I retrieve?

You can access comprehensive data including molecular weight, hydrogen bond donor/acceptor counts, topological polar surface area (TPSA), XLogP, and complexity.

Can I perform batch processing for multiple chemicals?

Yes, the skill includes optimized helper scripts designed specifically for batch property retrieval and large-scale data analysis using pandas.

PubChem Database Integration

Name: PubChem Database Integration
Author: Zehong-Wang

byZehong-Wang

0•

데이터 과학 및 ML

Accesses the PubChem database to query over 110 million chemical compounds, retrieve molecular properties, and perform advanced structural searches.

The PubChem Database skill empowers Claude to interact with the world's largest collection of freely available chemical information. It enables users to search for compounds using names, SMILES, or CIDs, retrieve detailed molecular descriptors, and perform complex tasks like Tanimoto similarity searches and substructure identification. Ideal for cheminformatics, drug discovery, and scientific research, this skill simplifies the process of gathering bioactivity data, converting chemical formats, and visualizing molecular structures directly within a development or analysis workflow.

주요 기능

010 GitHub stars

02Search over 110 million compounds by name, CID, SMILES, or InChI

03Retrieve molecular properties like weight, XLogP, TPSA, and bond counts

04Access biological activity data and assay results from 270M+ records

05Convert chemical identifiers and generate 2D structure visualizations

06Perform structural similarity and substructure searches for lead discovery

사용 사례

01Automating drug-likeness screening using Lipinski's Rule of Five

02Building chemical identifier conversion pipelines for laboratory datasets

03Analyzing bioactivity profiles of compounds against specific biological targets

What are Skills?·How to Install

Install with 🐟 Skill.Fish

npx skillfish add zehong-wang/kosmos pubchem-database

For use in Claude.ai and ChatGPT

Download Skill