pubchem-database

Here are 2 public repositories matching this topic...

seungchan-an / InertDB

InertDB, a resource of biologically inactive small molecules

cheminformatics computational-chemistry drug-discovery synthetic-data-generation pubchem-database negative-database chemical-language-models chemical-database chemical-data-science

Updated Apr 11, 2025
Python

chitrakulkarni2830 / docking-data-pipeline

Star

An automated end-to-end bioinformatics ETL pipeline using Python, PubChem API, and SQL to simulate virtual screening of natural substrates vs. synthetic inhibitors.

python sql cheminformatics drug-discovery data-analysis rdkit api-integration etl-pipeline pubchem-database

Updated Jan 15, 2026
Python

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