Are there any API rate limits for PubChem access?

Yes, the skill follows PubChem's PUG-REST limits, which typically allow up to 5 requests per second and 400 requests per minute.

Can I perform batch searches for multiple compounds?

Yes, the skill supports batch property retrieval and searches, allowing you to process lists of compounds efficiently for large-scale analysis.

What chemical identifiers can I use to search with this skill?

You can search the PubChem database using chemical names, Compound IDs (CID), SMILES strings, InChI strings, and molecular formulas.

Does this skill provide access to biological assay results?

Yes, the skill includes specialized scripts to retrieve bioassay summaries, activity outcomes, and biological target identifications for specific compounds.

Can I generate chemical structure images using this skill?

Yes, the skill provides functions to download 2D structure visualizations in PNG format directly from the PubChem repository.

PubChem Chemical Informatics

Name: PubChem Chemical Informatics
Author: pur3v4d3r

bypur3v4d3r

•

Data Science & ML

Queries the PubChem database to retrieve chemical structures, molecular properties, and bioactivity data for cheminformatics workflows.

This skill provides a comprehensive interface for Claude to interact with PubChem, the world's largest freely available chemical database containing over 110 million compounds. By utilizing the PubChemPy library and the PUG-REST API, the skill enables advanced chemical search capabilities by name, CID, SMILES, or molecular formula. It allows users to retrieve detailed molecular properties, perform structural similarity and substructure searches, and access biological activity data from screening assays. This is an essential tool for researchers and developers working on drug discovery, chemical property analysis, and automated chemical data collection.

Key Features

01Detailed molecular property retrieval (MW, LogP, TPSA, etc.)

02Automated chemical format conversion and 2D structure generation

03Multi-format chemical search (Name, CID, SMILES, InChI, Formula)

04Structural similarity and substructure search capabilities

051 GitHub stars

06Access to bioactivity assay data and PUG-View annotations

Use Cases

01Data collection for training machine learning models in quantitative structure-activity relationship (QSAR) studies.

02Automated screening of chemical libraries for drug-likeness using Lipinski's Rule of Five.

03Rapid identification of biological targets and active compounds for specific chemical scaffolds.

What are Skills?·How to Install

Install with 🐟 Skill.Fish

npx skillfish add pur3v4d3r/pur3-pkb-codebase pubchem-database

For use in Claude.ai and ChatGPT

Download Skill