alterlab-pubchem
CommunityQuery PubChem data programmatically for compounds.
Education & Research#data-analysis#bioactivity#cheminformatics#pubchem#pubchempy#property-retrieval#compound-search
AuthorAlterLab-IEU
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Researchers often need reliable, programmatic access to PubChem data to rapidly discover compounds, retrieve properties, and analyze bioactivities without manual web queries.
Core Features & Use Cases
- Compound search by name, CID, SMILES, or InChI using PubChemPy.
- Property retrieval and identifier conversions (MW, formula, SMILES, InChI, XLogP, TPSA, H-bond counts).
- Similarity and substructure searches, batch queries, and access to bioassay data and PUG-View annotations for rich compound context.
- Real-world workflows include drug discovery screening, property profiling, and literature-backed annotations.
Quick Start
Run the compound_search.py script to fetch properties for a given compound.
Dependency Matrix
Required Modules
pubchempyrequests
Components
scriptsreferences
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: alterlab-pubchem Download link: https://github.com/AlterLab-IEU/AlterLab-Academic-Skills/archive/main.zip#alterlab-pubchem Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
Agent Skills Search Helper
Install a tiny helper to your Agent, search and equip skill from 471,000+ vetted skills library on demand.