What is the PubChem Database skill?

It is a specialized capability for Claude Code that allows for seamless querying of the PubChem database using the PUG-REST API and PubChemPy library.

Can I search for compounds using SMILES strings?

Yes, the skill supports searching by chemical name, CID (Compound ID), SMILES, InChI, and molecular formula.

Does this skill provide molecular weight and LogP data?

Yes, it can retrieve comprehensive properties such as molecular weight, XLogP, TPSA, and hydrogen bond donor/acceptor counts.

Are there rate limits for PubChem queries?

Yes, to ensure stability, it is recommended to stay within 5 requests per second and 400 requests per minute as per PubChem's usage policy.

Can I perform structural similarity searches?

Yes, the skill allows you to find structurally related compounds using Tanimoto similarity thresholds and substructure matching.

PubChem Database Explorer

Name: PubChem Database Explorer
Author: x-cmd

byx-cmd

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데이터 과학 및 ML

Accesses and queries the world's largest chemical database for compound information, molecular properties, and bioactivity data.

소개

The PubChem Database skill integrates the massive PubChem repository into the AI coding workflow, allowing users to search over 110 million compounds by name, CID, or SMILES string. It provides comprehensive tools for retrieving molecular properties like molecular weight and LogP, performing complex similarity or substructure searches, and accessing detailed bioactivity data. This skill is essential for cheminformatics, drug discovery, and biochemical research, enabling automated property screening and format conversion directly within the development environment.

주요 기능

Molecular property retrieval including MW, LogP, TPSA, and H-bonding
Chemical structure search via name, CID, SMILES, or InChI
8 GitHub stars
Automated chemical identifier conversion and structure visualization
Advanced similarity and substructure search capabilities
Direct access to bioactivity data from screening assays

사용 사례

Retrieving bioactivity and toxicity data for pharmaceutical analysis
Automating drug-likeness screening using Lipinski's Rule of Five
Building chemical identifier conversion pipelines for research datasets

소개

주요 기능

Molecular property retrieval including MW, LogP, TPSA, and H-bonding
Chemical structure search via name, CID, SMILES, or InChI
8 GitHub stars
Automated chemical identifier conversion and structure visualization
Advanced similarity and substructure search capabilities
Direct access to bioactivity data from screening assays

사용 사례

Retrieving bioactivity and toxicity data for pharmaceutical analysis
Automating drug-likeness screening using Lipinski's Rule of Five
Building chemical identifier conversion pipelines for research datasets